The SIESTA method for ab initio order-N materials simulation

Abstract

We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and correlation are treated with the local spin density or generalized gradient approximations. The basis functions and the electron density are projected on a real-space grid, in order to calculate the Hartree and exchange-correlation potentials and matrix elements, with a number of operations that scales linearly with the size of the system. We use a modified energy functional, whose minimization produces orthogonal wavefunctions and the same energy and density as the Kohn-Sham energy functional, without the need of an explicit orthogonalization. Additionally, using localized Wannier-like electron wavefunctions allows the computation time and memory, required to minimize the energy, to also scale linearly with the size of the system. Forces and stresses are also calculated efficiently and accurately, thus allowing structural relaxation and molecular dynamics simulations.

22 pages, 8 figures

References in corpus (2)

• Numerical atomic orbitals for linear scaling
• ab inito local vibrational modes of light impurities in silicon

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• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and Performance
• A computational investigation of H2 adsorption and dissociation on Au nanoparticles supported on TiO2 surface
• Electronic structure of above-room-temperature van der Waals ferromagnet Fe${}_3$GaTe${}_2$
• Surface-induced magnetism in C-doped SnO${}_2$
• Many-body Green's function study of coumarins for dye-sensitized solar cells
• ELSI -- An Open Infrastructure for Electronic Structure Solvers
• Ferroelectric PbTiO${}_3$/SrRuO${}_3$ superlattices with broken inversion symmetry
• Observation of the Smallest Metal Nanotube with Square-cross-section
• Conductance of single-atom platinum contacts: Voltage-dependence of the conductance histogram
• Submolecular resolution by variation of IETS amplitude and its relation to AFM/STM signal
• Strain Effects in Topological Insulators: Topological Order and the Emergence of Switchable Topological Interface States in Sb${}_2$Te${}_3$/Bi${}_2$Te${}_3$ Heterojunctions
• Gap plasmonics of silver nanocube dimers
• High Luminescence in Small Si/SiO2 Nanocrystals: A Theoretical Study
• Band gap engineering of MoS${}_2$ upon compression
• Tip and Surface Determination from Experiments and Simulations of Scanning Tunneling Microscopy and Spectroscopy
• Dislocation formation from a surface step in semiconductors: an ab initio study
• Basis set effects on the hyperpolarizability of CHCl_3: Gaussian-type orbitals, numerical basis sets and real-space grids
• Identification of fullerene-like CdSe nanoparticles from optical spectroscopy calculations
• Role of covalent and metallic intercalation on the electronic properties of epitaxial graphene on SiC(0001)
• Graphene-based synthetic antiferromagnets and ferrimagnets
• Manipulating the voltage drop in graphene nanojunctions using a gate potential
• Nanoscale Dielectric Capacitors Composed of Graphene and Boron Nitride Layers: A First Principles Study of High-Capacitance at Nanoscale
• Characterization of single-molecule pentanedithiol junctions by inelastic electron tunneling spectroscopy and first-principles calculations
• Sn-loss effect in a Sn-implanted a-SiO2 host-matrix after thermal annealing: A combined XPS, PL, and DFT study
• Orbital Interaction Mechanisms of Conductance Enhancement and Rectification by Dithiocarboxylate Anchoring Group
• Conformation dependence of molecular conductance: chemistry versus geometry
• Amorphization induced by pressure: results for zeolites and general implications
• Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
• Asymmetric Electric Field Screening in van der Waals Heterostructures
• The planar-to-tubular structural transition in boron clusters from optical absorption
• Electronic properties of linear carbon chains: resolving the controversy
• First-principles spin-transfer torque in CuMnAs$|$GaP$|$CuMnAs junctions
• Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: a many-body Bethe-Salpeter study
• Force and Conductance during contact formation to a C60 molecule
• Coexistance of giant tunneling electroresistance and magnetoresistance in an all-oxide magnetic tunnel junction
• Cross-plane enhanced thermoelectricity and phonon suppression in graphene/MoS2 van der Waals heterostructures
• $\text{Ab initio}$ evidence for nonthermal characteristics in ultrafast laser melting
• Adsorption-Induced Solvent-Based Electrostatic Gating of Charge Transport through Molecular Junctions
• Electric Field Tunable Topological Phases in Graphene Nanoribbons
• Experimental realization of a topological p-n junction by intrinsic defect-grading
• Photoexcitation Induced Quantum Dynamics of Charge Density Wave and Emergence of a Collective Mode in 1T-TaS${}_2$
• Intercell Moiré Exciton Complexes in Electron Lattices
• Towards a full ab initio theory of strong electronic correlations in nanoscale devices
• Phase Transition Induced Carrier Mass Enhancement in 2D Ruddlesden-Popper Perovskites
• Lithium incorporation at the MoS2/graphene interface: an ab initio investigation
• A DFT Investigation of the Electronic and Optical Properties of Pentadiamond
• Enhanced configurational entropy in high-density nanoconfined bilayer ice
• Enhancement of DFT-calculations at Petascale: Nuclear Magnetic Resonance, Hybrid Density Functional Theory and Car-Parrinello calculations
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold
• Tight-binding calculations of optical matrix elements for conductivity using non-orthogonal atomic orbitals: Anomalous Hall conductivity in bcc Fe
• Magnetism of two-dimensional defects in Pd: stacking faults, twin boundaries and surfaces
• Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)
• Cumulene Molecular Wire Conductance from First Principles
• Current-induced forces and hot-spots in biased nano-junctions
• Ab initio estimate of temperature dependence of electrical conductivity in a model amorphous material: hydrogenated amorphous silicon
• Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations
• Nanoplasmonics simulations at the basis set limit through completeness-optimized, local numerical basis sets
• Cubic-scaling iterative solution of the Bethe-Salpeter equation for finite systems
• From atomic layer to the bulk: low-temperature atomistic structure, ferroelectric and electronic properties of SnTe films
• Magnetic, electronic and vibrational properties of metal and fluorinated metal phthalocyanines
• Switching mechanism of photochromic diarylethene derivatives molecular junctions
• Doping of graphene adsorbed on the a-SiO${}_2$ surface
• Geometrical frustration in the spin liquid beta'-Me3EtSb[Pd(dmit)2]2 and the valence bond solid Me3EtP[Pd(dmit)2]2
• Comparative study of the electronic structure, phonon spectra and electron-phonon interaction of ZrB2 and TiB2
• Kinetic energy of protons in ice Ih and water: a path integral study
• Magnetocrystalline Anisotropy of Fe-based $L{1}_0$ Alloys: Validity of Approximate Methods to Treat the Spin-Orbit Interaction
• First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications
• Stable antiferromagnetic graphone
• Layer number determination in graphene using out-of-plane vibrations
• Electronic Properties of Substitutionally Boron-doped Graphene Nanoribbons on a Au(111) Surface
• Soft modes and NTE in Zn(CN)2 from Raman spectroscopy and first principles calculations
• Ferrodistortive instability at the (001) surface of half-metallic manganites
• Hydrogenation-induced ferromagnetism on graphite surfaces
• Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Stabilizing intrinsic defects in SnO${}_2$
• Real time cumulant approach for charge transfer satellites in x-ray photoemission spectra
• Exploring approximations to the GW self-energy ionic gradients
• Finite-bias electronic transport of molecules in water solution
• Single channel conductance of H${}_2$ molecules attached to platinum or palladium electrodes
• Van der Waals interaction in magnetic bilayer graphene nanoribbons
• Time-Dependent Transport Through Molecular Junctions
• Tuning the electronic structures and transport properties of zigzag blue phosphorene nanoribbons
• A subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
• Impact of Fano and Breit-Wigner resonances in the thermoelectric properties of nanoscale junctions
• Fermi level influence on the adsorption at semiconductor surfaces - ab initio simulations
• GPGPU Acceleration of All-Electron Electronic Structure Theory Using Localized Numeric Atom-Centered Basis Functions
• Condensed Matter Systems Exposed to Radiation: Multiscale Theory, Simulations, and Experiment
• Switching From Reactant to Substrate Engineering in the Selective Synthesis of Graphene Nanoribbons
• Quantum Interference in Single Molecule Electronic Systems
• Electrical band flattening, valley flux, and superconductivity in twisted trilayer graphene
• Quantitative comparison of electrically induced spin and orbital polarizations in heavy-metal/3d-metal bilayers
• Energetics of intrinsic point defects in ZrSiO${}_4$
• Voltage-tunable giant nonvolatile multiple-state resistance in sliding-interlayer ferroelectric h-BN van der Waals multiferroic tunnel junction
• First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction
• Electronic structure tunability by periodic meta-ligand spacing in one-dimensional organic semiconductors
• DFT analysis and FDTD simulation of CH3NH3PbI3-xClx mixed halide perovskite solar cells: role of halide mixing and light trapping technique
• Covalent functionalization of strained graphene
• Tuning the Electronic and Optical properties of Graphene and Boron-Nitride Quantum Dots through Molecular Charge-transfer Interactions
• Effects of charging and electric field on the properties of silicene and germanene
• Systematic investigation of a family of gradient-dependent functionals for solids
• Strain-induced programmable half-metal and spin-gapless semiconductor in an edge-doped boron nitride nanoribbon
• Negative differential conductance effect and electrical anisotropy of 2D ZrB2 monolayers
• Role of vacancies in the magnetic and electronic properties of SiC nanoribbons: an ab initio study
• Common workflows for computing material properties using different quantum engines
• Phase Transitions in Low-Dimensional Layered Double Perovskites: The Role of the Organic Moieties
• How will freestanding borophene nanoribbons look like? An analysis of their possible structures, magnetism and transport properties
• Multi-orbital Non-Crossing Approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag (100)
• Moiré patterns on STM images of graphite from surface and subsurface rotated layer
• Designing rigid carbon foams
• Simulation of inelastic electron tunneling spectroscopy of single molecules with functionalized tips
• Reconstruction of moiré lattices in twisted transition metal dichalcogenide bilayers
• Stacking-engineered ferroelectricity and multiferroic order in van der Waals magnets
• Unique excitonic effects in tungsten disulphide monolayers on two-layer graphene
• Spin transport in higher n-acene molecules
• Growth Structure and Work Function of Bilayer Graphene on Pd(111)
• Squeezed metallic droplet with tunable Kubo gap and charge injection in transition metal dichalcogenides
• Systematic Study of Electron Localization in an Amorphous Semiconductor
• Ab initio study of the relationship between spontaneous polarization and p-type doping in quasi-freestanding graphene on H-passivated SiC surfaces
• Electrical transport through a mechanically gated molecular wire
• Towards the parameterisation of the Hubbard model for salts of BEDT-TTF: A density functional study of isolated molecules
• Topological Signatures in the Electronic Structure of Graphene Spirals
• Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory
• Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations
• Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
• Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations
• Fermi surfaces and orbital polarization in superconducting CeO${}_{0.5}$F${}_{0.5}$BiS${}_2$ revealed by angle-resolved photoemission spectroscopy
• Enhanced band edge luminescence of ZnO nanorods after surface passivation with ZnS
• Large-area nanoengineering of graphene corrugations for visible-frequency graphene plasmons
• Effective Coulomb interactions within BEDT-TTF dimers
• Glissile dislocations with transient cores in silicon
• Localized edge vibrations and edge reconstruction by Joule heating in graphene nanostructures
• Edge Disorder in Bottom-Up Zigzag Graphene Nanoribbons: Implications for Magnetism and Quantum Electronic Transport
• Defect Induced Room Temperature Ferromagnetism in High Quality Co-doped ZnO Bulk Samples
• Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
• A microscopic description of light induced defects in amorphous silicon solar cells
• Combined effect of strain and defects on the conductance of graphene nanoribbons
• Comparative computational study of lithium and sodium insertion in van der Waals and covalent tetracyanoethylene (TCNE) -based crystals as promising materials for organic lithium and sodium ion batteries
• Metal-insulator transition in quasi-one-dimensional HfTe3 in the few-chain limit
• Native defects in hybrid C/BN nanostructures
• Electrical Contact between an Ultrathin Topological Dirac Semimetal and a Two-Dimensional Material
• Particle-hole cumulant approach for inelastic losses in x-ray spectra
• SIMPLE code: optical properties with optimal basis functions
• First-principles Approaches to Simulate Lithiation in Silicon Electrodes
• Density Functional Theory investigations of titanium gamma-surfaces and stacking faults
• The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations
• Strain-induced structure transformations on Si(111) and Ge(111) surfaces: a combined density-functional and scannning tunnneling microscopy report
• Interface of graphene nanopore and hexagonal boron nitride as a sensing device
• Computational Design of Chemical Nanosensors: Metal Doped Carbon Nanotubes
• Plasmon excitations on a single-wall carbon nanotube by external charges: two-dimensional, two-fluid hydrodynamic model
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms
• Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals
• How does the electric current propagate through the fully-hydrogenated borophene?
• Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Optimal finite-range atomic basis sets for liquid water and ice
• Quantum interference effects in electron transport through nitrobenzene with pyridil anchor groups
• Semiconductor to metal transition in SWNTs caused by interaction with gold and platinum nanoparticles
• Theory of projections with non-orthogonal basis sets: Partitioning techniques and effective Hamiltonians
• Capacitive Sensing of Intercalated H2O Molecules Using Graphene
• Antimonene/Bismuthene Vertical Van-der Waals Heterostructure: A Computational Study
• Unification of the phonon mode behaviour in semiconductor alloys: Theory and ab initio calculations
• Magnetic transitions induced by tunnelling electrons in individual adsorbed M-Phthalocyanine molecules (M $\equiv$ Fe, Co)
• A general group theoretical method to unfold band structures and its application
• Interstellar ice analogs: band strengths of H${}_2$O, CO${}_2$, CH${}_3$OH, and NH${}_3$ in the far-infrared region
• Out-of-plane structural flexibility of phosphorene
• On-Surface Synthesis and Characterization of a High-Spin Aza-[5]-Triangulene
• Spin-polarization control driven by a Rashba-type effect breaking the mirror symmetry in two-dimensional dual topological insulators
• Interplay between structure and magnetism in $M{o}_{12}{S}_9{I}_9$ nanowires
• Defect-induced ferromagnetism in fullerenes
• Size effects in surface reconstructed $<100>$ and $<110>$ silicon nanowires
• Two-Dimensional Antimony Oxide
• Electrochemical ferroelectric switching: The origin of polarization reversal in ultrathin films
• First-principles calculations of the vibrational properties of bulk CdSe and CdSe nanowires
• Anisotropic features in the electronic structure of the two-dimensional transition metal trichalcogenide TiS${}_3$: electron doping and plasmons
• Quantum interference engineering of nanoporous graphene for carbon nanocircuitry
• Foundations of ab initio simulations of electric charges and fields at semiconductor surfaces within slab models
• Electron transport properties of sub-3-nm diameter copper nanowires
• Ab initio study of sodium cointercalation with diglyme molecule into graphite
• A spectral scheme for Kohn-Sham density functional theory of clusters
• XPS and DFT study of Sn incorporation into ZnO and TiO2 host matrices by pulsed ion implantation
• Predictions for the formation of new atomic chains in Mechanically Controllable Break Junction experiments
• High performance of mixed halide perovskite solar cells: role of halogen atom and plasmonic nanoparticles on the ideal current density of cell
• Metastable piezoelectric group IV monochalcogenide monolayers with a buckled honeycomb structure
• libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
• Anomalous electron-phonon interaction in doped LaOFeAs: a First Principles calculation
• Emergence of Topologically Non-trivial Spin-polarized States in a Segmented Linear Chain
• Efficient and reliable method for the simulation of scanning tunneling images and spectra with local basis sets
• Full-scale Simulation of Electron Transport in Nanoporous Graphene: Probing the Talbot Effect
• Stability of boron-doped graphene/copper interface: DFT, XPS and OSEE studies
• Novel structural features of CDK inhibition revealed by an ab initio computational method combined with dynamic simulations
• MUSE: Multi-algorithm collaborative crystal structure prediction
• Observation of competing, correlated ground states in the flat band of rhombohedral graphite
• Tuning electronic and optical properties of free-standing Sn2Bi monolayer stabilized by hydrogenation
• Disorder effects of vacancies on the electronic transport properties of realistic topological insulators nanoribbons: the case of bismuthene
• Two-dimensional electron gas at the PbTiO${}_3$/SrTiO${}_3$ interface: an ab initio study
• Ultra-Narrow TaS2 Nanoribbons
• Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
• First principles simulations of the magnetic and structural properties of Iron
• Linear scaling DFT calculations for large Tungsten systems using an optimized local basis
• Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study
• Inelastic shot noise characteristics of nanoscale junctions from first principles
• Next generation extended Lagrangian first principles molecular dynamics
• Density functionals and half-metalicity in La2/3Sr1/3MnO3
• MoB2:a new multifunctional transition metal diboride monolayer
• Tuning Spin Current Injection at Ferromagnet/Non-Magnet Interfaces by Molecular Design
• The CECAM Electronic Structure Library and the modular software development paradigm
• X-ray absorption Debye-Waller factors from ab initio molecular dynamics
• First-principles study of high conductance DNA sequencing with carbon nanotube electrodes
• Learning from the Density to Correct Total Energy and Forces in First Principle Simulations
• A new migration mechanism for oversized solutes in cubic lattices: correlation effects
• The effect of Ta oxygen scavenger layer on HfO${}_2$-based resistive switching behavior: thermodynamic stability, electronic structure, and low-bias transport
• Carrier Multiplication-Induced Structural Change during Ultrafast Carrier Relaxation and Non-Thermal Phase Transition in Semiconductors
• Cleaving-temperature dependence of layered-oxide surfaces
• Double-resonant LA phonon scattering in defective graphene and carbon nanotubes
• Manipulation of Spin Transport in Graphene/Transition Metal Dichalcogenide Heterobilayers upon Twisting
• Theory of polar domains in moiré heterostructures
• Moiré induced topology and flat bands in twisted bilayer WSe${}_2$: A first-principles study
• Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors
• Field-Effect Transistor Based on MoSi${}_2$N${}_4$ and WSi${}_2$N${}_4$ Monolayers Under Biaxial Strain: A Computational Study of the Electronic Properties
• Quenching of magnetic excitations in single adsorbates at surfaces: Mn on CuN/Cu(100)
• Effect of electron correlations in Pd, Ni, and Co monowires
• Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
• Strong electron-phonon coupling in the sigma band of graphene
• On the properties of surface reconstructed silicon nanowires
• Band Depopulation of Graphene Nanoribbons Induced by Chemical Gating with Amino Groups
• Improving Li${}_2$O${}_2$ conductance via polaron preemption: an \textit{ab initio} study of Si doping
• A high performance scientific cloud computing environment for materials simulations
• A tunable electronic beam splitter realized with crossed graphene nanoribbons
• Model of two-dimensional electron gas formation at ferroelectric interfaces
• Electron backscattering from stacking faults in SiC by means of \textit{ab initio} quantum transport calculations
• One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
• First-principles modeling of the thermoelectric properties of SrTiO${}_3$/SrRuO${}_3$ superlattices
• Large and realistic models of Amorphous Silicon
• Topological superconductivity from magnetic impurities on monolayer NbSe${}_2$
• Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti${}_4$O${}_7$ Magnéli phase
• Comparative Density Functional Theory and Density Functional Tight Binding Study of Arginine and Arginine-Rich Cell-Penetrating Peptide TAT Adsorption on Anatase TiO2
• Density functional theory calculation of edge stresses in monolayer MoS${}_2$
• Magnetic anisotropy of Fe_1-yX_yPt-L10 [X=Cr,Mn,Co,Ni,Cu] bulk alloys
• On the nature of Surface States Stark Effect at clean GaN(0001) surface
• Influence of atomic tip structure on the intensity of inelastic tunneling spectroscopy data analyzed by combined scanning tunneling spectroscopy, force microscopy and density functional theory
• Unconventional spin texture in a non-centrosymmetric quantum spin Hall insulator
• Order-$N$ orbital-free density-functional calculations with machine learning of functional derivatives for semiconductors and metals
• Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
• Multi-scale modelling of current-induced switching in magnetic tunnel junctions using ab initio spin transfer torques
• Hydrogenated grain boundaries in graphene
• Surface dangling bond states and band-lineups in hydrogen-terminated Si, Ge, and Ge/Si nanowires
• Optical response of silver clusters and their hollow shells from Linear-Response TDDFT
• Impact of edge shape on the functionalities of graphene-based single-molecule electronics devices
• Interpolative separable density fitting decomposition for accelerating Hartree-Fock exchange calculations within numerical atomic orbitals
• Anisotropy of electronic stopping power in graphite
• Fluorographynes: Stability, Structural and Electronic Properties
• Andreev reflection through Fano resonances in molecular wires
• Analysis of STM images with pure and CO-functionalized tips: A first-principles and experimental study
• Large scale quantum chemistry with Tensor Processing Units
• Modelling of epitaxial graphene functionalization
• I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions
• Quantum Hall Effect in Graphene with Interface-Induced Spin-Orbit Coupling
• Orientation before destruction. A multiscale molecular dynamics study
• Electronic structure interpolation via atomic orbitals
• Large bias-dependent magnetoresistance in all-oxide magnetic tunnel junctions with a ferroelectric barrier
• Near Unity Molecular Doping Efficiency in Monolayer MoS2
• Scalable Atomistic Simulations of Quantum Electron Transport using Empirical Pseudopotentials
• Quantum mechanics in an evolving Hilbert space
• On the Mechanical and Electronic Properties of Thiolated Gold Nanocrystals
• Nonlinear optical properties of TeO${}_2$ crystalline phases from first principles
• Effects of edge chemistry doping on graphene nanoribbon mobility
• Atomic carbon chains as spin-transmitters: an \textit{Ab initio} transport study
• Ab initio study of a mechanically gated molecule: From weak to strong correlation
• Configurational forces in electronic structure calculations using Kohn-Sham density functional theory
• Gallium self-interstitial relaxation in Gallium Arsenide: an {ab initio} characterization
• Apparent Reversal of Molecular Orbitals Reveals Entanglement
• Structural models for the Si(553)-Au atomic chain reconstruction
• Treatment of disorder effects in X-ray absorption spectra beyond the conventional approach
• Charge transport in doped zigzag phosphorene nanoribbons
• Electron transport in a Pt-CO-Pt nanocontact: First-principles calculations
• Thermopower of crown-ether-bridged anthraquinones
• Electronic properties of zigzag, armchair and their hybrid quantum dots of graphene and boron-nitride with and without substitution: A DFT study
• MgN: a new promising material for spintronic applications
• Electrical transport in small bundles of single-walled carbon nanotubes: intertube interaction and effects of tube deformation
• Two Dimensional Crystal Tunneling Devices for THz Operation
• From tunneling to contact in a magnetic atom: the non-equilibrium Kondo effect
• One-dimensional moiré superlattices and flat bands in collapsed chiral carbon nanotubes
• Adsorption of ammonia at GaN(0001) surface in the mixed ammonia/hydrogen ambient - a summary of ab initio data
• Effective Hamiltonian for FeAs based superconductors
• Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation
• Optimization of an exchange-correlation density functional for water
• Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory
• Role of d orbitals in the Rashba-type spin splitting for noble-metal surfaces
• Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
• Current-induced energy barrier suppression for electromigration from first principles
• Systematic investigation of the structure of the Si(553)-Au surface from first principles
• Intrinsic Magnetism in Nanosheets of SnO${}_2$: A First-principles Study
• Electronic Transport Through EuO Spin Filter Tunnel Junctions
• First-principles study of the thermoelectric properties of strained graphene nanoribbons
• Superior thermal conductivity and extremely high mechanical strength in polyethylene chains from {\it ab initio} calculation
• A theoretical study of the dynamics of atomic hydrogen on graphene bilayers
• Complex evolution of the electronic structure from polycrystalline to monocrystalline graphene: generation of a new Dirac point
• A DFT study on the mechanical properties of hydrogenated and fluorinated germanene sheets
• Structural relaxation effects on interface and transport properties of Fe/MgO(001) tunnel junctions
• Oxygen adsorption effect on magnetic properties of graphite
• Topology of atomically thin soft ferroelectric membranes at finite temperature
• Spin-filtering effect in the transport through a single-molecule magnet Mn${}_{12}$ bridged between metallic electrodes
• Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects
• Structural and electronic properties of realistic two-dimensional amorphous topological insulators
• Thermoelectricity of Tin Selenide Monolayers Across a Structural Phase Transition
• On the origin of Blue Luminescence in Mg doped GaN
• Electric-field control of a single-atom polar bond
• Band Unfolding Made Simple
• SIESTA-PEXSI: Massively parallel method for efficient and accurate \textit{ab initio} materials simulation without matrix diagonalization
• Proximity induced Colossal Conductivity Modulation in Phosphorene
• Ab initio calculation of Effective Work Functions for a TiN/HfO2/SiO2/Si transistor stack
• Oxygen reduction mechanisms in nanostructured La0.8Sr0.2MnO3 cathodes for Solid Oxide Fuel Cells
• Electronic structure and photoluminescence properties of Zn-ion implanted silica glass before and after thermal annealing
• Gap opening in topological-defect lattices in graphene
• Electron and phonon drag in thermoelectric transport through coherent molecular conductors
• Density functional theory calculations and thermodynamic analysis of the forsterite $M{g}_{2}Si{O}_4$(010) surface
• Intrinsic point defects and volume swelling in ZrSiO4 under irradiation
• Interplay between p- and d- orbitals yields multiple Dirac states in one- and two-dimensional CrB4
• Magnetic nanotubes: A new material platform to realize robust spin-Seebeck effect and perfect thermal spin-filtering effect
• The Wannier Function Software Ecosystem for Materials Simulations
• Role of magnetic degrees of freedom in a scenario of phase transformations in steel
• Monovacancy-induced magnetism in graphene bilayers
• Topological Phases in Triangular Lattices of Ru Adsorbed on Graphene: ab-initio calculations
• Endohedral terthiophene in zigzag carbon nanotubes: Density functional calculations
• Current rectification in molecular junctions produced by local potential fields
• Spin unrestricted linear scaling electronic structure theory and its application to magnetic carbon doped BN nanotubes
• Elastic Properties of Functionalized Carbon Nanotubes
• Boron and nitrogen impurities in SiC nanoribbons: an ab initio investigation
• Energetics and stability of dangling-bond silicon wires on H passivated Si(100)
• Quasi-Fermi level splitting in nanoscale junctions from $\text{ab initio}$
• DNA-psoralen: single-molecule experiments and first principles calculations
• Impact of stacking faults and domain boundaries on the electronic transport in cubic silicon carbide probed by conductive atomic force microscopy
• Electronic and transport properties of azobenzene monolayer junctions as molecular switches
• Local structure of relaxor ferroelectric Sr${}_x$Ba${}_{1-x}$Nb${}_2$O${}_6$ from pair distribution function analysis
• Continuous melting through a hexatic phase in confined bilayer water
• A Response Embedded Atom Method of Interatomic Potentials
• Electronic structure and magnetic properties of metallocene multiple-decker sandwich nanowires
• Defect-driven tunable electronic and optical properties of two-dimensional silicon carbide
• Transport properties of copper phthalocyanine based organic electronic devices
• Metal-insulator transition in the In/Si(111) surface
• First principles investigation of nanopore sequencing using variable voltage bias on graphene-based nanoribbons
• The orbital minimization method for electronic structure calculations with finite-range atomic basis sets
• Magnetic properties of spin diluted iron pnictides from muSR and NMR in LaFe1-xRuxAsO
• Dynamic polarization effects on the angular distributions of protons channeled through carbon nanotubes in dielectric media
• Band Structure Mapping of Bilayer Graphene via Quasiparticle Scattering
• A new route towards uniformly functionalized single-layer graphene
• Linear Scaling Density Matrix Real Time TDDFT: Propagator Unitarity \& Matrix Truncation
• Simulating STM transport in alkanes from first principles
• Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties
• Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
• PASTA: Python Algorithms for Searching Transition stAtes
• Low-bias electron transport properties of germanium telluride ultrathin films
• Systematic Quantum Cluster Typical Medium Method For the Study of Localization in Strongly Disordered Electronic Systems
• High throughput investigation of an emergent and naturally abundant 2D material: Clinochlore
• Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-line Stone-Wales (5-7 pair) Defects
• Strain dependence of the heat transport properties of graphene nanoribbons
• Realistic inversion of diffraction data for an amorphous solid: the case of amorphous silicon
• Electronic and magnetic properties of bimetallic L1${}_0$ cuboctahedral clusters by means of a fully relativistic density functional based calculations
• Perfect Spin-filtering and Giant Magnetoresistance with Fe-terminated Graphene Nanoribbon
• Field effect in stacked van der Waals heterostructures: Stacking sequence matters
• Light emission and finite frequency shot noise in molecular junctions: from tunneling to contact
• Large spatially-resolved rectification in a donor-acceptor molecular heterojunction
• KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
• A theoretical approach for electron dynamics and ultrafast spectroscopy
• Pressure induced magnetism in rotated graphene bilayers
• ssDNA sequencing by rectification
• Programmable Magnetic Hysteresis in Orthogonally-Twisted Two-Dimensional CrSBr Magnets via Stacking Engineering
• Comparison of alpha- and beta- tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions
• Nearly defect-free dynamical models of disordered solids: The case of amorphous silicon
• Comparison of variational real-space representations of the kinetic energy operator
• Neural-network Density Functional Theory Based on Variational Energy Minimization
• Topological surface states scattering in Antimony
• Topological and topological-electronic correlations in amorphous silicon
• Electronic and transport properties of kinked graphene
• Electronic and Nuclear Quantum Effects on the Ice XI/Ice Ih Phase Transition
• Fe/GeTe(111) heterostructures as an avenue towards 'ferroelectric Rashba semiconductors'-based spintronics
• On-site approximation for spin-orbit coupling in LCAO density functional methods
• Resistive and rectifying effects of pulling gold atoms at thiol-gold nano-contacts
• Quantum transport through STM-lifted single PTCDA molecules
• Bias voltage effects on tunneling magnetoresistance in Fe/MgAl${}_2$O${}_4$/Fe(001) junctions: Comparative study with Fe/MgO/Fe(001) junctions
• Bottom-up assembly of metallic germanium
• Origin of Contact Resistance at Ferromagnetic Metal-Graphene Interfaces
• Magnetization profile for impurities in graphene nanoribbons
• Automatic parametrization of implicit solvent models for the blind prediction of solvation free energies
• Cation mono- and co-doped anatase TiO${}_2$ nanotubes: An {\em ab initio} investigation of electronic and optical properties
• Thermal conductivity and enhanced thermoelectric performance of SnTe bilayer
• Phonon Unfolding: A program for unfolding phonon dispersions of materials
• Stability and Carrier Transport Properties of Phosphorene Based Polymorphic Nanoribbons
• Tuning electronic structure of graphene via tailoring structure: theoretical study
• Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study
• Imprinting Tunable $\pi$-Magnetism in Graphene Nanoribbons via Edge Extensions
• Scanning tunneling microscopy current from localized basis orbital density functional theory
• Tuneable molecular doping of corrugated graphene
• High-performance planar nanoscale dielectric capacitors
• Non-parametric Local Pseudopotentials with Machine Learning: a Tin Pseudopotential Built Using Gaussian Process Regression
• Metastable polymorphic phases in monolayer TaTe2
• Interatomic Fe-H potential for irradiation and embrittlement simulations
• Hydrogen in Ag-doped ZnO: theoretical calculations
• Computation of many-particle quantum trajectories with exchange interaction: Application to the simulation of nanoelectronic devices
• Electronic properties of substitutional impurities in graphene-like C${}_2$N, $tg$-C${}_3$N${}_4$, and $hg$-C${}_3$N${}_4$
• Proposal of a one-dimensional electron gas in the steps at the LaAlO${}_3$-SrTiO${}_3$ interface
• One-Dimensional Organometallic V-Anthracene Wire and Its B-N Analogue: Efficient Half-Metallic Spin Filters
• Ab initio simulation of $\mathrm{T}{\mathrm{a}}_2{\mathrm{O}}_5$: A high symmetry ground state phase with application to interface calculation
• Efficient artificial mineralization route to decontaminate Arsenic(III) polluted water -the Tooeleite Way
• Magnetoresistance in multilayer fullerene spin valves: a first-principles study
• Defect complexes in Ti-doped sapphire: A first principles study
• First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180${}^{\circ }$ domain walls in PbTiO${}_3$ ferroelectric thin films
• First-principles scheme for spectral adjustment in nanoscale transport
• Optical Hall effect in strained graphene
• Electronic structure study by means of X-ray spectroscopy and theoretical calculations of the "ferric star" single molecule magnet
• (Ga,In)P: A standard alloy in the classification of phonon mode behavior
• Hydrogen dynamics and light-induced structural changes in hydrogenated amorphous silicon
• Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
• Suppression of single-molecule conductance fluctuations using extended anchor groups on graphene and carbon-nanotube electrodes
• Diffusion-reaction mechanisms of nitriding species in SiO2
• The dynamic parallel distribution algorithm for hybrid density-functional calculations in HONPAS package
• Chiral currents in gold nanotubes
• Knock-on damage in bilayer graphene: indications for a catalytic pathway
• Tuning the Spin Interaction in Non-planar Organic Diradicals Through Mechanical Manipulation
• Novel 2D Silica Monolayers with Tetrahedral and Octahedral Configurations
• Magnetism and Antiferroelectricity in MgB${}_6$
• Ferromagnetism and metallic state in digital (Ga,Mn)As heterostructures
• A theoretical perspective on the modification of the magnetocrystalline anisotropy at molecule-cobalt interfaces
• Stability and electronic structure of covalently functionalized graphene layers
• A tight-binding model for the band dispersion in rhombohedral topological insulators over the whole Brilluoin zone
• Transmission through correlated Cu${}_n$CoCu${}_n$ heterostructures
• Geminal embedding scheme for optimal atomic basis set construction in correlated calculations
• Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons
• Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: Stability and optical properties from ab-initio calculations
• From spin-polarized interfaces to giant magnetoresistance in organic spin valves
• Ab initio calculation of the shock Hugoniot of bulk silicon
• Structural defects and electronic structure of N-ion implanted TiO2: bulk versus thin film
• VASP2KP: kp models and Lande g-factors from ab initio calculations
• Is Small Perfect? Size Limit to Defect Formation in Pyramidal Pt Nanocontacts
• Conformation dependence of charge transfer and level alignment in nitrobenzene junctions with pyridyl anchor groups
• Dual Topological Insulator Device with Disorder Robustness
• Reactive Particle-tracking Solutions to a Benchmark Problem on Heavy Metal Cycling in Lake Sediments
• Elastic transport through dangling-bond silicon wires on H passivated Si(100)
• Dramatic effects of vacancies on phonon lifetime and thermal conductivity in graphene
• Phosphorene as a nanoelectromechanical material
• Surface Atom Motion to Move Iron Nanocrystals through Constrictions in Carbon Nanotubes under the Action of an Electric Current
• Stone-Wales defects can cause a metal-semiconductor transition in carbon nanotubes depending on their orientation
• Nanotube-Metal Junctions: 2- and 3- Terminal Electrical Transport
• Polarization sensitive surface band structure of doped BaTiO3(001)
• Atomic and electronic structure of a copper/graphene interface as prepared and 1.5 years after
• Search for alternative magnetic tunnel junctions based on all-Heusler stacks
• Large-scale tight-binding simulations of quantum transport in ballistic graphene
• Selective Hydrogen Adsoprtion in Graphene Rotated Bilayers
• Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: diameter- and registration-dependent atomic configurations and electronic properties
• Universality in the transport response of molecular wires physisorbed onto graphene electrodes
• Electronic and magnetic properties of Ti4O7 predicted by self-interaction corrected density functional theory
• Unravelling the role of inelastic tunneling into pristine and defected graphene
• From materials to systems: a multiscale analysis of nanomagnetic switching
• Modeling the Field Emission Enhancement Factor for Capped Carbon Nanotubes using the Induced Electron Density
• Ab initio design of drug carriers for zoledronate guest molecule using phosphonated and sulfonated calix[4]arene and calix[4]resorcinarene host molecules
• Real-time time-dependent density functional theory using higher order finite element methods
• Strongly correlated electron physics in nanotube-encapsulated metallocene chains
• MoS${}_2$ 2D-polymorphs as a Li-/Na-ion batteries: 1T' vs 2H phases
• Topological Edge States Induced by Zak's Phase in A3B Monolayers
• Inelastic electron tunneling spectroscopy for probing strongly correlated many-body systems by scanning tunneling microscopy
• Influence of point defects on the electronic and topological properties of monolayer WTe${}_2$
• Electric field effect on superconductivity at complex oxide interfaces
• Half-metallicity induced by charge injection in hexagonal boron nitride clusters embedded in graphene
• Emergence of Flat-Band Magnetism and Half-Metallicity in Twisted Bilayer Graphene
• Effects of bonding type and interface geometry on coherent transport through the single-molecule magnet Mn12
• High-Density Polyethylene Degradation into Low Molecular Weight Gases at 1823 K: An Atomistic Simulation
• Flexoelectric radial polarization of single-walled nanotubes from first-principles
• Local-field effects in silicon nanoclusters
• Phonon excitation and instabilities in biased graphene nanoconstrictions
• Electronic and magnetic properties of superconducting LnO${}_{1-x}$F${}_x$BiS${}_2$ (Ln = La, Ce, Pr, and Nd) from first principles
• Computational study of boron nitride nanotube synthesis: how catalyst morphology stabilizes the boron nitride bond
• Gate-versus defect-induced voltage drop and negative differential resistance in vertical graphene heterostructures
• Semiconducting chains of gold and silver
• Gunn Effect in Silicon Nanowires: Charge Transport under High Electric Field
• Effect of Gd doping and O deficiency on the Curie temperature of EuO
• DFT study of itinerant ferromagnetism in $p$-doped monolayers of MoS${}_2$
• Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study
• Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
• First-principles study of ultrathin (2 \times 2) Gd nanowires encapsulated in carbon nanotubes
• Electron and phonon transport in twisted graphene nanoribbons
• Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: application to liquid water
• Oxygen modulated quantum conductance for ultra-thin HfO${}_2$-based memristive switching devices
• Crossed graphene nanoribbons as beam splitters and mirrors for electron quantum optics
• Tuning the conductance of molecular junctions: transparent versus tunneling regimes
• The role of spin-orbit coupling in the electronic structure of IrO${}_2$
• Vertical Strain-Induced Modification of the Electrical and Spin Properties of Monolayer MoSi2X4 (X= N, P, As and Sb)
• Canonical density matrix perturbation theory
• Multi-space excitation as an alternative to the Landauer picture for non-equilibrium quantum transport
• Large-scale electronic structure theory for simulating nanostructure process
• Effect of electron and hole doping on the structure of C, Si, and S nanowires
• Description of resonant inelastic x-ray scattering in correlated metals
• The electronic properties of doped single walled carbon nanotubes and carbon nanotube sensors
• Spontaneous time reversal symmetry breaking at individual grain boundaries in graphene
• Electron Spectroscopy and Density-Functional Study of "Ferric Wheel" Molecules
• Electronic transport in metallic carbon nanotubes with mixed defects within the strong localization regime
• Embedded Boron Nitride Domains In Graphene Nanoribbons For Transport Gap Engineering
• Structural, magnetic, dielectric and mechanical properties of (Ba,Sr)MnO${}_3$ ceramics
• Pleomorphic structural imperfections caused by pulsed Bi-implantation in the bulk and thin-film morphologies of TiO2
• Exchange interactions from a nonorthogonal basis set: from bulk ferromagnets to the magnetism in low-dimensional graphene systems
• First-principles modeling of the interactions of iron impurities with graphene and graphite
• Penetration of alkali atoms throughout graphene membrane: theoretical modeling
• DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
• Ab initio investigation of the adsorption of zoledronic acid molecule on hydroxyapatite (001) surface: an atomistic insight of bone protection
• Polarization dependent chemistry of ferroelectric BaTiO3 (001) domains
• First-principles study of bandgap effects in graphene due to hydrogen adsorption
• Symmetry-protected metallic and topological phases in penta-materials
• First-principles modeling of strain in perovskite ferroelectric thin films
• PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
• Electronic Properties of Defective MoS${}_2$ Monolayers Subject to Mechanical Deformations: A First-Principles Approach
• Ab-initio transport across Bismuth Selenide surface barriers
• Pressure-induced phonon-freezing in the ZnBeSe alloy: a study via the percolation mesoscope
• Band-gap tuning and optical response of two-dimensional Si${}_x$C${}_{1-x}$: A first-principles real space study of disordered 2D materials
• Magnetic monolayer Li${}_2$N: Density Functional Theory Calculations
• Ti-enhanced kinetics of hydrogen absorption and desorption on NaAlH4 surfaces
• Polaron-induced phonon localization and stiffening in rutile TiO${}_2$
• Transport properties of armchair graphene nanoribbon junctions between graphene electrodes
• Energetics and carrier transport in doped Si/SiO2 quantum dots
• Thermodynamic stability of Borophene, ${\mathrm{B}}_2{\mathrm{O}}_3$ and other ${\mathrm{B}}_{1-\mathrm{x}}{\mathrm{O}}_{\mathrm{x}}$ sheets
• The Electrical and Spin Properties of Monolayer and Bilayer Janus HfSSe under Vertical Electrical Field
• Pb chains on reconstructed Si(335) surface
• Impurity segregation in graphene nanoribbons
• A Comprehensive Model of Nitrogen-Free Ordered Carbon Quantum Dots
• Ab initio study of charge doping effect on 1D polymerization of C60
• Electronic transport in graphene-based structures: an effective cross section approach
• Predicting ionic conductivity in solids from the machine-learned potential energy landscape
• Optoelectronic Properties of Amorphous Carbon-Based Nanotube and Nanoscroll
• Insights to negative differential resistance in \texorpdfstring{MoS\textsubscript{2}}{MoS2} Esaki diodes: a first-principles perspective
• Direct visualization and effects of atomic-scale defects on the optoelectronic properties of hexagonal boron nitride
• Long-Term Environmental Stability of Nitrogen-Healed Black Phosphorus
• Improvement of functionals in density functional theory by the inverse Kohn--Sham method and density functional perturbation theory
• Universal building block for (1 1 0)-family silicon and germanium surfaces
• On the calculation of the stress tensor in real-space Kohn-Sham Density Functional Theory
• Atomic and electronic structure of graphene oxide/Cu interface
• Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures
• Direct tunneling through high-$\kappa$ amorphous HfO${}_2$: effects of chemical modification
• Tunable charge donation and spin polarization of metal adsorbates on graphene using applied electric field
• Fast method for force computations in electronic structure calculations
• Anomalous Conductance Oscillations and Half-Metallicity in Atomic Ag-O Chains
• Electrically driven singlet-triplet transition in triangulene spin-1 chains
• First-principles modeling of the polycyclic aromatic hydrocarbons reduction
• Characterization and manipulation of intervalley scattering induced by an individual monovacancy in graphene
• Inelastic vibrational signals in electron transport across graphene nanoconstrictions
• Improved recursive Green's function formalism for quasi one-dimensional systems with realistic defects
• Ab initio study of the double row model of the Si(553)-Au reconstruction
• On the identification of pristine and defected graphene nanoribbons by phonon signatures in the electron transport characteristics
• Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density-functional formulation, and nature of steady-state forces
• Electronic and Transport Properties of Molecular Junctions under a Finite Bias: A Dual Mean Field Approach
• Nonlinear Optical Susceptibilities and Linear Absorption in Phosphorene Nanoribbons: Ab initio study
• Performance analysis of electronic structure codes on HPC systems: A case study of SIESTA
• Efficient and Accurate Linear Algebraic Methods for Large-scale Electronic Structure Calculations with Non-orthogonal Atomic Orbitals
• One-dimensional magnetic conduction channels across zigzag graphene nanoribbon/hexagonal boron nitride heterojunctions
• Electron-phonon interaction in Fe-based superconductors: Coupling of magnetic moments with phonons in LaFeAsO${}_{1-x}$F${}_x$
• Noninvasive Embedding of Single Co Atoms in Ge(111)2x1 Surfaces
• Network structure and dynamics of hydrogenated amorphous silicon
• On the origin and the structure of the first sharp diffraction peak of amorphous silicon
• Quantum Transport Characteristics of Lateral pn-Junction of Single Layer TiS3
• Ab-initio analysis of superstructures revealed by STM on bilayer graphene
• Collinear versus non-collinear magnetic order in Pd atomic clusters: ab-initio calculations
• Short range repulsive interatomic interactions in energetic processes in solids
• Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
• Energy gap in graphene nanoribbons with structured external electric potentials
• Charge transfer at hybrid inorganic-organic interfaces
• Ab initio calculations of optical properties of silver clusters: Cross-over from molecular to nanoscale behavior
• Non-hexagonal-ring defects and structures induced by strain in graphene and in functionalized graphene
• Stability, efficiency, and mechanism of n-type doping by hydrogen adatoms in two-dimensional transition metal dichalcogenides
• Rotation of a single acetylene molecule on Cu(001) by tunneling electrons in STM
• Real-space formulation of the stress tensor for $\mathcal{O}(N)$ density functional theory: application to high temperature calculations
• Atomistic simulation of light-induced changes in hydrogenated amorphous silicon
• Development of theoretical descriptors for cytotoxicity evaluation of metallic nanoparticles
• Nanotube bundles and tube-tube orientation: A van der Waals Density Functional Study
• Study of transport properties of a molecular junction as a function of distance between the leads
• High electrical conductivity of single metal-organic chains
• Low-bias Negative Differential Resistance effect in armchair graphene nanoribbon junctions
• Imaginary-time time-dependent density functional theory and its application for robust convergence of electronic states
• Topological and nodal superconductor kagome magnesium triboride
• Proposal for a single-molecule field-effect transistor for phonons
• Interlayer hybridization in graphene quasicrystal and other bilayer graphene systems
• Highly conductive and complete spin filtering of nickel atomic contacts in a nitrogen atmosphere
• Filtering a distribution simultaneously in real and Fourier space
• Electronic, Magnetic and Transport Properties of Graphene Ribbons Terminated by Nanotubes
• Voltage-dependent spin flip in magnetically-substituted graphene nanoribbons: Toward the realization of graphene-based spintronic devices
• Bistability, softening, and quenching of magnetic moments in Ni-filled carbon nanotubes
• Adsorbate and defect effects on electronic and transport properties of gold nanotubes
• Ab initio electronic stopping power for protons in Ga${}_{0.5}$In${}_{0.5}$P/GaAs/Ge triple-junction solar cells for space applications
• Thiophene-Tetrathia-Annulene monolayer (TTA-2D): A new 2D semiconductor material with indirect bandgap
• Water and Ion Transfer to Narrow Carbon Nanotubes: Roles of Exterior and Interior
• AI and Quantum Computing in Binary Photocatalytic Hydrogen Production
• Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
• Orientation-dependent binding energy of graphene on palladium
• Semiconducting (Half-Metallic) Ferromagnetism in Mn(Fe) Substituted Pt and Pd Nitrides
• Machine learning of kinetic energy densities with target and feature averaging: better results with fewer training data
• Linear scaling calculation of band edge states and doped semiconductors
• Spin-filtering and Disorder Induced Giant Magnetoresistance in Carbon Nanotubes: Ab Initio Calculations
• Structure and electronic properties of molybdenum monoatomic wires encapsulated in carbon nanotubes
• Interface Effects on Tunneling Magnetoresistance in Organic Spintronics with Flexible Amine-Au Links
• Spin-orbit induced equilibrium spin currents in materials
• The metallic transport of (TMTSF)_2X organic conductors close to the superconducting phase
• Dynamical Mean-Field Theory for spin-dependent electron transport in spin-valve devices
• Interface magnetic moments enhancement of FePt-L1${}_0$/MgO(001): an ab-initio study
• Aviram-Ratner rectifying mechanism for DNA base pair sequencing through graphene nanogaps
• Strong localization in defective carbon nanotubes: a recursive Green's function study
• The DFT+${\Sigma }_2$ method for electron correlation effects at transition metal surfaces
• Triggering one dimensional phase transition with defects at the graphene zigzag edge
• Conductance oscillation and quantization in monoatomic Al wires
• Graphene Nanoribbons Under Axial Compressive and Point Tensile Stresses
• Switching behaviour of stilbene molecular device: a first-principles study
• Relativistic magnetic interactions from non-orthogonal basis sets
• Pentagons in the Si$(331)-(12\times 1)$ surface reconstruction
• Magnetic states of linear defects in graphene monolayers: effects of strain and interaction
• Unified modelling of the thermoelectric properties in SrTiO3
• Ab-initio transport fingerprints for resonant scattering in graphene
• Conductance channels of a platform molecule on Au(111) probed with shot noise
• Influence of the aggregate state on band structure and optical properties of C60 computed with different methods
• Unveiling temperature dependence mechanisms of perpendicular magnetic anisotropy at Fe/MgO interfaces
• Manipulating magnetism and conductance of an adatom-molecule junction on metal surfaces: ab initio study
• Hexagonal-boron nitride substrates for electroburnt graphene nanojunctions
• Precursor configurations and post-rupture evolution of Ag-CO-Ag single-molecule junctions
• Vibrationally induced flip motion of a hydroxyl dimer on Cu(110)
• Silicene on metallic quantum wells - an efficient way of tuning silicene-substrate interaction
• Adsorption geometry and the interface states: The relaxed and compressed phases of NTCDA/Ag(111)
• Si(111) strained layers on Ge(111): evidence for c(2x4) domains
• Nitrogen doping of carbon nanoelectrodes for enhanced control of DNA translocation dynamics
• Angle-dependent electron confinement in graphene moiré superlattices
• Restoring observed classical behavior of the carbon nanotube field emission enhancement factor from the electronic structure
• Search for a Metallic Dangling-Bond Wire on $n$-doped H-passivated Semiconductor Surfaces
• On the quantum mechanics of how an ideal carbon nanotube field emitter can exhibit a constant field enhancement factor
• First-principle investigation of boron nitride nanobelt
• Negative Differential Resistance in Spin-Crossover Molecular Devices
• Extrinsic doping in group IV hexagonal-diamond type crystals
• Investigating the high-temperature thermoelectric properties of n-type rutile TiO${}_2$
• All-graphene edge contacts: Electrical resistance of graphene T-junctions
• Chemical instability of free-standing boron monolayers and properties of oxidized borophene sheets
• The Influence of Silicon Nanoclusters on the Optical Properties of a-SiNx Samples: A Theoretical Study
• Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
• Bandgap engineering of zigzag graphene nanoribbons by manipulating edge states via defective boundaries
• Electronic transport in BN-substituted bilayer graphene nano-junctions
• Magnetically-textured superconductivity in elemental Rhenium
• Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets
• Fullerene Faraday Cage Keeps Magnetic Properties of Inner Cluster Pristine
• Polar morphologies from first principles: PbTiO${}_3$ films on SrTiO${}_3$ substrates and the $p(2\times \Lambda )$ surface reconstruction
• Computational Characterization of the Recently Synthesized Pristine and Porous 12-Atom-Wide Armchair Graphene Nanoribbon
• Supercell-core software: a useful tool to generate an optimal supercell for vertically stacked nanomaterials
• General aspects of the vapor growth of semiconductor crystals - a study based on DFT simulations of the NH3/NH2 covered GaN(0001) surface in hydrogen ambient
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• PSelInv -- A Distributed Memory Parallel Algorithm for Selected Inversion : the Symmetric Case
• Structure and vibrational properties of the PTCDA/Ag(111) interface: Bilayer vs. monolayer
• Complex spin texture of Dirac cones induced via spin-orbit proximity effect in graphene on metals
• Properties of Two-Dimensional Silicon grown on Graphene Substrate
• Transforming carbon nanotubes by silylation: An ab initio study
• The loss of the property of locality of the kernel in high-dimensional Gaussian process regression on the example of the fitting of molecular potential energy surfaces
• Unsupervised learning-based structural analysis: Search for a characteristic low-dimensional space by local structures in atomistic simulations
• Distortion and electric field control of band structure of silicene
• Spin-orbit proximity effect in graphene on metallic substrates: decoration vs intercalation with metal adatoms
• Multifunctional 2D CuSe monolayer nanodevice
• Machine learning forces trained by Gaussian process in liquid states: Transferability to temperature and pressure
• Theoretical insight into the thermoelectric behavior of tri-nuclear metal-string complexes laced with gold nanoelectrodes: A first-principles study
• Effects of stoichiometric doping in superconducting Bi-O-S compounds
• Towards quantum-chemical method development for arbitrary basis functions
• Simulations of water nano-confined between corrugated planes
• Spin transport in dangling-bond wires on doped H-passivated Si(100)
• Large-scale DFT methods for calculations of materials with complex structures
• Preserving the 7x7 surface reconstruction of clean Si(111) by graphene adsorption
• Effect of strain, thickness, and local surface environment on electron transport properties of oxygen-terminated copper thin films
• Non-Equilibrium Nature of Fracture Determines the Crack Paths
• Full analytical solution of finite-length armchair/zigzag nanoribbons
• Nonequilibrium electron-vibration coupling and conductance fluctuations in a C60-junction
• On the self-consistency of DFT-1/2
• Quantum hybridization negative differential resistance from non-toxic halide perovskite nanowire heterojunctions and its strain control
• Negative differential conductance in molecular junctions: an overview of experiment and theory
• Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon
• Finite-Size Effects in the Absorption Spectra of a Single-Wall Carbon Nanotube
• Modelling charge transport in gold nanogranular films
• Impact of dimerization and stretching on the transport properties of molybdenum atomic wires
• Spin signatures in the electrical response of graphene nanogaps
• First-principles quantum transport simulation of CuPc on Au(111) and Ag(111)
• First-principles quantum corrections for carrier correlations in double-layer two-dimensional heterostructures
• Non-universal behavior of the parity effect in monovalent atomic wires
• Electronic transport properties of (fluorinated) metal phthalocyanine
• Electronic structure and magnetic properties of Mn and Fe impurities near GaAs (110) surface
• Crystal orbital overlap population based on all-electron ab initio simulation with numeric atom-centered orbitals and its application to chemical-bonding analysis in Li-intercalated layered materials
• Convolutional network learning of self-consistent electron density via grid-projected atomic fingerprints
• Braiding of edge states in narrow zigzag graphene nanoribbons: effect of the third neighbors hopping
• Electronic Structure and Kohn-Luttinger Superconductivity of Heavily-Doped Single-Layer Graphene
• Charging energy spectrum of black phosphorus quantum dots
• Uniaxial Strain Induced Topological Phase Transition in Bismuth-Tellurohalide-Graphene Heterostructures
• Proposal for all-electrical spin manipulation and detection for a single molecule on boron-substituted graphene
• Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
• Channeling of Protons Through Carbon Nanotubes Embedded in Dielectric Media
• Collinear and non-collinear spin ground state of wurtzite CoO
• Single-Crystalline Metallic Films Induced by van der Waals Epitaxy on Black Phosphorus
• Spin transfer torque in Mn${}_3$Ga-based ferrimagnetic tunnel junctions from first principles
• Effect of quantization of vibrations on the structural properties of crystals
• Spin Filter Properties of Armchair Graphene Nanoribbons with Substitutional Fe Atoms
• Rotational dynamics and polymerization of C${}_{60}$ in C${}_{60}$-cubane crystals: A molecular dynamics study
• First principles study of Si(335)-Au surface
• Electronic Properties of Alkali- and Alkaline-Earth-Intercalated Silicon Nanowires
• Inelastic fingerprints of hydrogen contamination in atomic gold wire systems
• Single-layer metallicity and interface magnetism of epitaxial graphene on SiC(000$\bar{1}$)
• Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions
• A semimetal nanowire rectifier: balancing quantum confinement and surface electronegativity
• Stabilization and self-passivation of symmetrical grain boundaries by mirror symmetry breaking
• A DFT study on the electronic and magnetic properties of triangular graphene antidot lattices
• When Energy and Information Revolutions Meet 2D Janus
• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• DFT2kp: effective kp models from ab-initio data
• Antiskyrmionic ferroelectric medium
• Crucial role of vibrational entropy in the Si(111)-7$\times$7 surface structure stability
• Competition between Ta-Ta and Te-Te bonding leading to the commensurate charge density wave in TaTe4
• Microscopic theory of ionic motion in solids
• Population Analysis with Wannier Orbitals
• First-principles study of magnetism and electric field effects in 2D systems
• Atomic and electronic structure of the Si(331)-(12$\times$1) surface
• Strain impacts on commensurate bilayer graphene superlattices: distorted trigonal warping, emergence of bandgap and direct-indirect bandgap transition
• Odd-even phonon transport effects in strained carbon atomic chains bridging graphene nanoribbon electrodes
• Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphene
• First-Principles Calculation of Electronic Energy Level Alignment at Electrochemical Interfaces
• Pressure-induced phonon freezing in the ZnSeS II-VI mixed crystal: phonon-polaritons and ab initio calculations
• Separate-path electron and hole transport across pi-stacked ferroelectrics for photovoltaic applications
• Electron Transport Through Ag-Silicene-Ag Junctions
• Anisotropic Dirac cones in monatomic hexagonal lattices
• Lattice screening of the polar catastrophe and hidden in-plane polarization in KNbO${}_3$/BaTiO${}_3$ interfaces
• Tunable Band Gap of Boron Nitride Interfaces under Uniaxial Pressure
• Magnetism of Covalently Functionalized Carbon Nanotubes
• Antiferromagnetic coupling of the single-molecule magnet Mn12 to a ferromagnetic substrate
• Repair of magnetism in oxidized graphene nanoribbons
• Tunability of the optical absorption in small silver cluster-polymer hybrid systems
• Role of electric fields on enhanced electron correlation in surface-doped FeSe
• Electron-Phonon Interactions in C${}_{28}$-derived Molecular Solids
• Refining glass structure in two dimensions
• Simple and efficient way of speeding up transmission calculations with $k$-point sampling
• Band bending and quasi-2DEG in the metallized $\beta$-SiC(001) surface
• Superconductivity and magnetic order in CeRhIn${}_5$; spectra of coexistence
• Influence of atomic relaxations on the moiré flat band wavefunctions in antiparallel twisted bilayer WS${}_{\text{2}}$
• Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes
• Electrons surf phason waves in moiré bilayers
• Optimizing density-functional simulations for two-dimensional metals
• Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures
• Ab initio calculations for the tetragonal PbZr0.5Ti0.5O3
• A stacking-fault based microscopic model for platelets in diamond
• Symmetry-induced interference effects in metalloporphyrin wires
• Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab-initio calculations
• Negative Magnetoresistance and Spin Filtering of Spin-Coupled Diiron-Oxo Clusters
• Ab initio modelling of spin relaxation lengths in disordered graphene nanoribbons†
• Effect of the organic cation on the optical properties of Lead Iodine perovskites
• Bucky-Corn: Van der Waals Composite of Carbon Nanotube Coated by Fullerenes
• Photo absorption enhancement in strained silicon nanowires: An atomistic study
• Hetero-structure Mode Space Method for Efficient Device Simulations
• Carbon nanotubes on partially depassivated n-doped Si(100)-(2x1):H substrates
• Ab initio current-induced molecular dynamics
• Gapped Ferromagnetic Graphene Nanoribbons
• Anisotropic strain effects in small-twist-angle graphene on graphite
• Exchange parameters from approximate self-interaction correction scheme
• I-V Characteristics of Graphene Nanoribbon/h-BN Heterojunctions and Resonant Tunneling
• Role of Water Model on Ion Dissociation at Ambient Conditions
• Giant and anisotropic enhancement of spin-charge conversion in double Rashba interface graphene-based quantum system
• Analysis of the Scanning Tunneling Microscopy Images of the Charge Density Wave Phase in Quasi-one-dimensional Rb0.3MoO3
• Local Semiconducting Transition in Armchair Carbon Nanotubes: The Effect of Periodic Bi-site Perturbation on Electronic and Transport Properties of Carbon Nanotubes
• Structural properties of Silicon-Germanium and Germanium-Silicon Core-Shell Nanowires
• First-principles study for the adsorption of segments of BPA-PC on alpha-Al2O3(0001)
• Understanding the large shift photocurrent of WS${}_2$ nanotubes: A comparative analysis with monolayers
• Dimensional crossover of thermal conductance in graphene nanoribbons: A first-principles approach
• Robustness of type-II Dirac cones in biphenylene-based structures
• Impacts of in-plane strain on commensurate graphene/hexagonal boron nitride superlattices
• Electronic properties of edge-functionalized zigzag graphene nanoribbons on SiO2 substrate
• Protein structure classification based on X-ray laser induced Coulomb explosion
• Signature of pressure-induced topological phase transition in ZrTe${}_5$
• Local-fields and disorder effects in free-standing and embedded Si nanocrystallites
• The importance of second order deformation potentials in modeling of InAs/GaAs nanostructures
• Efficient Parallel Linear Scaling Method to get the Response Density Matrix in All-Electron Real-Space Density-Functional Perturbation Theory
• Enhanced radial growth of Mg doped GaN nanorods: A combined experiment and first-principles based analysis
• Structural and Electrical Properties of Bilayer SiX (X= N, P, As and Sb)
• A machine-learned kinetic energy model for light weight metals and compounds of group III-V elements
• Single atom anisotropic magnetoresistance on a topological insulator surface
• Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems
• Localized density matrix minimization and linear scaling algorithms
• Revealing the band structure of ZrTe${}_5$ using Multicarrier Transport
• Tailoring the Fermi level of the leads in molecular-electronic devices
• A Heterogeneous Parallel Non-von Neumann Architecture System for Accurate and Efficient Machine Learning Molecular Dynamics
• Revealing the topological phase diagram of ZrTe${}_5$ using the complex strain fields of microbubbles
• A Time-Dependent Random State Approach for Large-scale Density Functional Calculations
• Strain control of the competition between metallic and semiconducting states in single-layers of TaSe${}_3$
• On the Structural Stability and Optical Properties of Germanium-based Schwarzites: A Density Functional Theory Investigation
• Control of charge state of dopants in insulating crystals: Case study of Ti-doped sapphire
• Thermally-driven phase transitions in freestanding low-buckled silicene, germanene, and stanene
• Theoretical Study of Magnetic Moments Induced by Defects at the SiC (110) Surface
• Impact of stoichiometry and strain on Ge${}_{1-x}$Sn${}_x$ alloys from first principles calculations
• Multiple Control of Few-layer Janus MoSSe Systems
• Single-Molecule Magnet Mn${}_{12}$ on GaAs-supported Graphene: Gate Field Effects From First Principles
• Gate field effects on the topological insulator BiSbTeSe2 interface
• Correlation-Driven Phenomena in Periodic Molecular Systems from Variational Two-electron Reduced Density Matrix Theory
• Enhanced clustering tendency of Cu-impurities with a number of oxygen vacancies in heavy carbon-loaded TiO2 - the bulk and surface morphologies
• Tailoring the opto-electronic response of graphene nanoflakes by size and shape optimization
• Investigation on nickel ferrite nanowire device exhibiting negative differential resistance $-$ a first-principles investigation
• Native point defects in $T{i}_{3}Ge{C}_2$ and $T{i}_{2}GeC$
• Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
• Electron transport through dipyrimidinyl-diphenyl diblock molecular wire: protonation effect
• Adsorption geometry and electronic properties of flat-lying monolayers of tetracene on the Ag(111) surface
• Long-Range Surface-Assisted Molecule-Molecule Hybridization
• Adsorption of metal impurities on H-terminated Si surfaces and their influence on the wet chemical etching of Si
• Non-Collinearity in Small Magnetic Cobalt-Benzene Molecules
• Unconventional magnetism in small gold organic molecules
• Simulations of Nanocrystals Under Pressure: Combining Electronic Enthalpy and Linear-Scaling Density-Functional Theory
• Doping of C${}_{60}$-induced electronic states in BN nanopeapods
• Edge enhanced growth induced shape transition in the formation of GaN Nanowall Network
• Electronic structure of fullerene nanoribbons
• Linearly scaling direct method for accurately inverting sparse banded matrices
• Thermal transport evolution due to nanostructural transformations in Ga-doped indium-tin-oxide thin films
• Electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene
• Density functional theory beyond the Born-Oppenheimer approximation: accurate treatment of the ionic zero-point motion
• Revisiting greenhouse gases adsorption in carbon nanostructures: advances through a combined first-principles and molecular simulation approach
• Spatial dependence of the superexchange interactions for transition-metal trimers in graphene
• Efficient O($N$) divide-conquer method with localized natural orbitals
• Dynamic control of octahedral rotation in perovskites by defect engineering
• Band structure and energy level alignment of chiral graphene nanoribbons on silver surfaces
• Spin channel induced directional dependent spin exchange interactions between divacantly substituted Fe atoms in graphene
• Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space
• Electronic transport in Si:P delta-doped wires
• Vibronic interaction in crystals with the Jahn-Teller centers in the elementary energy bands concept
• Current-induced runaway vibrations in dehydrogenated graphene nanoribbons
• Ab initio electronic structure of quasi two-dimensional materials: a "native" gaussian--plane wave approach
• CVD Formation of Graphene on SiC Surface in Argon Atmosphere
• The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
• Large thermoelectric efficiency of doped polythiophene junction: a density functional study
• Effects of Nuclear Vibrations on the Energetics of Polythiophene: Quantized Energy Molecular Dynamics
• First principles investigation of pressure related quantum transport in pure black phosphorus devices
• Energy Loss Due to Defect Formation from ${}^{206}$Pb Recoils in SuperCDMS Germanium Detectors
• Spin-Phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: the case of durene single crystal
• Constrained-search density functional study of quantum transport in two-dimensional vertical heterostructures
• Effect of strain and diameter on electronic and charge transport properties of indium arsenide nanowires
• Charge Transport Behavior of 1D Gold Chiral Nanojunctions
• Field effect and local gating in nitrogen-terminated nanopores (NtNP) and nanogaps (NtNG) in graphene
• Electron heating and mechanical properties of graphene
• Tuning spin filtering by anchoring groups in benzene derivative molecular junctions
• Electronic Structure and Carrier Mobilities of Twisted Graphene Helix
• Strong Spin-Filtering and Spin-Valve Effects in a Molecular V-C60-V Contact
• Active-learning-based efficient prediction of ab-initio atomic energy: a case study on a Fe random grain boundary model with millions of atoms
• Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study
• Polarization doping ab initio verification of the concept charge conservation and nonlocality
• Elasticity of 2D ferroelectrics across their paraelectric phase transformation
• Microscopic theory of spin-relaxation of a single Fe adatom coupled to substrate vibrations
• Non-equilibrium VLS-grown stable ST12-Ge thin film on Si substrate: A study on strain-induced band-engineering
• Determination of III-V/Si absolute interface energies: impact on wetting properties
• Fractional corner charges in threefold-symmetric two-dimensional materials with fragile topology
• Tuning magnetic exchange interactions in 2D magnets: the case of CrGeX${}_3$ (X = Se, Te) and Janus Cr${}_2$Ge${}_2$(Se,Te)${}_3$ monolayers
• Theory of spin and orbital charge conversion at the surface states of Bi_{1-x}Sb_x topological insulator
• Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
• Redefining the dielectric response of nanoconfined liquids: insights from water
• Polar phonons and magnetic excitations in the antiferromagnet CoF${}_2$
• Real-space density kernel method for Kohn-Sham density functional theory calculations at high temperature
• Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations
• Conformation Controllable Inelastic Charge Transport and Shot Noise Behavior in Metal-String Single Molecular Devices
• Robust Determination of the Chemical Potential in the Pole Expansion and Selected Inversion Method for Solving Kohn-Sham density functional theory
• Photoconductive response of strained silicon nanowires: A Monte Carlo study
• Electronic structure tuning via surface modification in semimetallic nanowires
• Large magnetoresistance from long-range interface coupling in armchair graphene nanoribbon junctions
• Determination of Compton profiles at solid surfaces from first-principles calculations
• Anomalous exchange interaction between intrinsic spins in conducting graphene systems
• Spin-polarized surface state in Li-doped SnO${}_2$(001)
• Sensing behavior of acetone vapors on TiO${}_2$ nanostructures --- application of density functional theory
• Electronic transmission in Graphene suppressed by interlayer interference
• Electronic transport calculations for rough interfaces in Al, Cu, Ag, and Au
• An atomic scale study of Si-doped AlAs by cross-sectional scanning tunneling microscopy and density functional theory
• Gap and spin texture engineering of Dirac topological states at the Cr-Bi${}_2$Se${}_3$ interface
• Dissipation of the excess energy of the adsorbate- thermalization via electron transfer
• Current shot noise in atomic contacts: Fe and FeH${}_2$ between Au electrodes
• Ionic forces and stress tensor in all-electron DFT calculations using enriched finite element basis
• Doping of Graphene Nanoribbons via Functional Group Edge Modification
• Detection of odor quality and ripening stage of Mangifera indica L. by graphdiyne nanosheet -- a DFT outlook
• Theoretical insights on the importance of anchoring vs molecular geometry in magnetic molecules acting as junctions
• Real space first-principles derived semiempirical pseudopotentials applied to tunneling magnetoresistance
• Tuning the Conductance of Monatomic Carbon Chain
• The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package
• Asymmetric Coulomb Oscillation and Giant Anisotropic Magnetoresistance in Doped Graphene Nanojunctions
• The interface between a polar perovskite oxide and silicon from monoatomic lines
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• Linearized force constants method for lattice dynamics in mixed semiconductors
• Electronic and Structural Properties of Janus SMoSe/MoX${}_2$ (X=S,Se) In-plane Heterojunctions: A DFT Study
• First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
• Tunable chiral anomalies and coherent transport on a honeycomb lattice
• A Planning-and-Exploring Approach to Extreme-Mechanics Force Fields
• Multiscale model of electronic behavior and localization in stretched dry DNA
• Electronic properties of two-dimensional rectangular graphyne based on phenyl-like building blocks
• Electronic transport through defective semiconducting carbon nanotubes
• Interfacial Dynamics and Catalytic Behavior of Single Ni Atom Site
• Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO${}_3$, monolayer CrI${}_3$, and twisted bilayer graphene
• Projection method for rapid ab initio calculations of metals
• Towards room-temperature superconductivity in low-dimensional C60 nanoarrays: An ab initio study
• Correlated states in super-moiré materials with a kernel polynomial quantics tensor cross interpolation algorithm
• Probing Water-Electrified Electrode interfaces: Insights from Au and Pd
• The structure, energy, and electronic states of vacancies in Ge nanocrystals
• Two-dimensional orbital-obstructed insulators with higher-order band topology
• Electronic structure and transport properties of coupled CdS/ZnSe quantum dots
• Tuning magnetism in graphene nanoribbons via strain and adatoms
• Quantum geometry and the electric magnetochiral anisotropy in noncentrosymmetric polar media
• Nonlinear Transport through ultra-narrow Zigzag Graphene Nanoribbons: non-equilibrium charge and bond currents
• Electron-phonon coupling of Fe-adatom electron states on MgO/Ag(100)
• Numerical integration of quantum time evolution in a curved manifold
• Electron-hole response function of transition metal trichalcogenides NbSe${}_3$ and monoclinic-TaS${}_3$
• Fast computation of the Kohn-Sham susceptibility of large systems
• Probing embedded topological modes in bulk-like GeTe-Sb${}_2$Te${}_3$ heterostructures
• Ab Initio Modeling of Phonon-Assisted Relaxation of Electrons and Excitons in Semiconductor Nanocrystals for Multiexciton Generation
• Simple approach to current-induced effects -- bond weakening in metal chains
• High-efficiency photoelectric detector based on a p-n homojunction of monolayer black phosphorus
• Resonant enhancement in nanostructured thermoelectric performance via electronic thermal conductivity engineering
• Theory of vibrationally assisted tunneling for hydroxyl monomer flipping on Cu(110)
• Anatomy of torques from orbital Rashba textures: the case of Co/Al interfaces
• Strain dependence of the Bloch domain component in 180${}^{\circ }$ domains in bulk PbTiO${}_3$ from first-principles
• First-principles study of hydrogen dynamics in monoclinic TiO
• Atomic relaxation and flat bands in strain-engineered transition metal dichalcogenide bilayer moiré systems
• Conductance of single-atom magnetic junctions: A first-principles study
• Electron transport signature of H${}_2$ dissociation on atomic gold wires
• Ab initio Simulations of Fe-based Ferric Wheels
• Interplay of ballistic and chemical effects in the formation of structural defects for Sn and Pb implanted silica
• Inevitable Si surface passivation prior to III-V/Si epitaxy: A strong impact on wetting properties
• Imaginary-time time-dependent density functional theory for periodic systems
• Robust quantum engineering of current flow in carbon nanostructures at room temperature
• Atomic structure of the single step and dynamics of Sn adatoms on the Si(111)-\sqrt{3}\times\sqrt{3}-Sn surface
• Current-induced spin polarization at metallic surfaces from first-principles
• Ab initio calculation of the nonequilibrium adsorption energy
• Surface states and related quantum interference in \textit{ab initio} electron transport
• Conditions for the occurrence of Coulomb blockade in phosphorene quantum dots at room temperature
• Uncommon 2D Diamond-like Carbon Nanodots Derived from Nanotubes: Atomic Structure, Electronic States and Photonic Properties
• Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory
• Magnetic interaction of Co ions near the {10\bar{1}0} ZnO surface
• Modular implementation of the linear and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO${}_3$ perovskites
• Thermoelectric Performance of various Benzo-difuran Wires
• Carbon mono and dioxide hydrogenation over pure and metal oxide decorated graphene oxide substrates: insight from DFT
• Theoretical study of solid iron nanocrystal movement inside a carbon nanotube
• Band Gap Opening and Optical Absorption Enhancement in Graphene using ZnO Nanoclusters
• Semi-metallicity and electron-hole liquid in two-dimensional C and BN based compounds
• Band Alignment in Quantum Wells from Automatically Tuned DFT+$U$
• Comment on "Direct evidence for hidden one-dimensional Fermi surface of hexagonal K0.25WO3"
• Globally Constructed Adaptive Local Basis Set for Spectral Projectors of Second Order Differential Operators
• Hyperfine interactions in open-shell planar $s{p}^2$-carbon nanostructures
• Non-trivial spatial dependence of the spin torques in L1${}_0$ FePt-based tunnelling junctions
• Isotope effect in acetylene C${}_2$H${}_2$ and C${}_2$D${}_2$ rotations on Cu(001)
• Improved Tight Binding Parametrization for the Simulation of Stacking Faults in Aluminium
• Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
• Temperature and composition dependence of short-range order and entropy, and statistics of bond length: the semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Independent and coherent transitions between antiferromagnetic states of few-molecule systems
• Comment on article "Line of Dirac Nodes in Hyperhoneycomb Lattices"
• IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures
• STM contrast of a CO dimer on a Cu(1 1 1) surface: a wave-function analysis
• Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals
• Spatially-resolved, substrate-induced rectification in C${}_{60}$ bilayers on copper
• Genuine Ohmic van der Waals contact between indium and MoS2
• Optimal Fourier filtering of a function that is strictly confined within a sphere
• Relation between dispersion lines and conductance of telescoped armchair double-wall nanotubes analyzed using perturbation formulas and first-principles calculations
• Accuracy control in ultra-large-scale electronic structure calculation
• Impact of Electrostatic Doping Level on the Dissipative Transport in Graphene Nanoribbons Tunnel Field-Effect Transistors
• Ab initio Investigation of Adsorption Characteristics of Bisphosphonates on Hydroxyapatite (001) Surface
• Topological Phase Diagram of BiTeX--Graphene Hybrid Structures
• Oxidation of 2D electrenes: structural transition and the formation of half-metallic channels protected by oxide layers
• Theory of Spin-Dependent Electron Transfer Dynamics at Ar/Co(0001) and Ar/Fe(110) Interfaces
• Understanding high ordering temperature in Gd${}_6$FeBi${}_2$ magnet: critical behavior, electronic structure and crystal-field analysis
• Effects of Edge Passivations on the Electronic and Magnetic Properties of Zigzag Boron-Nitride Nanoribbons with Even and Odd-Line Stone-Wales (5-7 Pair) Defects
• Anisotropic moiré band flattening in twisted bilayers of M-valley MXenes
• Strength of 2D Glasses Explored by Machine-Learning Force Fields
• Spin polarized current and Andreev transmission in planar superconducting/ferromagnetic Nb/Ni junctions
• Exotic spintronic properties of transition-metal monolayers on graphyne
• Application of bond valence method in the non-isovalent semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Mössbauer parameters of ${}^{57}$Fe substituents in the topological insulator $B{i}_{2}S{e}_3$
• Simulating bistable current-induced switching of metallic atomic contacts by electron-vibration scattering
• Visualizing Electronic Structure of Twisted Bilayer MoTe2 in Devices
• Effect of Interfacial Defects on the Electronic Properties of MoS${}_2$ Based Lateral T-H Heterophase Junctions
• Impact of strain and surface reconstruction on long-range diffusion of Ge atoms on Ge(111) surface
• Temperature-transferable tight-binding model using a hybrid-orbital basis
• Thermoelectric response enhanced by surface/edge states in physical nanogaps
• Spin and Orbital Rashba response in ferroelectric polarized PtSe${}_2$/MoSe${}_2$/LiNbO${}_3$ heterostructures
• Electronic transport through the phtalocyanine molecule in atomic contacts Co
• Twisted bilayer graphene from first-principles: structural and electronic properties
• Defects-driven magnetism in bulk $\alpha$-Li${}_3$N
• Quantum Electronic Transport Across "Bite" Defects in Graphene Nanoribbons
• Controlling transport properties of graphene nanoribbons by codoping-induced edge distortions
• Quantum and Classical Dynamics of Molecular Scale Structures
• Computational design of chemical nanosensors: Transition metal doped single-walled carbon nanotubes
• Substrate stabilization of Jahn-Teller distortion in a single molecule
• Extensions of the siesta dft code for simulation of molecules
• Electronic resistances of multilayered two-dimensional crystal junctions
• Stability of extended defects on boron nitride and graphene monolayers: the role of chemical environment
• Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations
• Electrical Contact Resistance in Graphite-Graphene contacts from ab initio methods
• Interaction of dopants with the I${}_3$-type basal stacking fault in hexagonal-diamond Si
• Iron oxide doped boron nitride nanotubes: structural and magnetic properties
• Atomic and electronic structures of stable linear carbon chains on Ag-nanoparticles
• Enhanced H${}_2$ storage capacity of the bilayer hexagonal Boron Nitride(h-BN) incorporating Van der Waals interaction under applied external electric field
• INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
• On the Electronic Structure of a Recently Synthesized Graphene-like BCN Monolayer from bis-BN Cyclohexane: A DFT Study
• Critical analysis of the response function in low dimensional materials
• Charge transfer and weak bonding between molecular oxygen and graphene zigzag edges at low temperatures
• Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
• Molecular dynamics of halogenated graphene - hexagonal boron nitride nanoribbons
• PtSi Clustering In Silicon Probed by Transport Spectroscopy
• Interaction potential of FePt with the MgO(001) surface
• Anharmonic effects on the reflectivity of CaS and MgS: A first-principles based study
• Reduction of conductivity and ferromagnetism induced by Ag doping in ZnO:Co
• Wavefunction textures in twisted bilayer graphene from first principles
• Imaging local discharge cascades for correlated electrons in WS2/WSe2 moiré superlattices
• Deep manifold learning reveals hidden dynamics of proteasome autoregulation
• Excitation transport in quantum devices: analytical time-dependent non-equilibrium green function algorithm
• Density-Functional Theory Study of Hydrogen Induced Platelets (HIPs) in Silicon
• Predicting Material Properties Using a 3D Graph Neural Network with Invariant Local Descriptors
• Twisted Helical shaped Graphene Nano-Ribbons: Role of Symmetries and Passivation
• Theoretical mapping of interaction between alkali metal atoms adsorbed on graphene-like BC3 monolayer
• Effect of the structure of lead iodine perovskites on the photovoltaic efficiencies
• Externally controlled and switchable 2D electron gas at the Rashba interface between ferroelectrics and heavy $d$ metals
• Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires
• Boosting current-induced molecular dynamics with machine-learning potential
• Berry curvature induced valley Hall effect in non-encapsulated hBN/Bilayer graphene heterostructure aligned with near-zero twist angle
• Design and Simulation of Molecular Nonvolatile Single-Electron Resistive Switches
• Taming the resistive switching in Fe/MgO/V/Fe magnetic tunnel junctions: An ab initio study
• Hydrogen crystals reduce dissipation in superconducting resonators
• The effect of magnetism and temperature on the stability of Cr, V, Al carbide MAX phases
• Impact of interface defects on the band alignment and performance of TiO${}_2$/MAPI/Cu${}_2$O perovskite solar cells
• Exchange interactions and magnetic anisotropy in the "Ni_4" magnetic molecule
• Structure and magnetism of disordered carbon
• Low-Temperature Electron Transport in [110] and [100] Silicon Nanowires: A DFT - Monte Carlo study
• Absence of confinement in (SrTiO3)/(SrTi0:8Nb0:2O3) superlattices
• Ab initio study of Proximity-Induced Superconductivity in PbTe/Pb heterostructures
• Ab initio vibrations in nonequilibrium nanowires
• Linear scaling solution of the all-electron Coulomb problem in solids
• Electronic structures of crystalline and amorphous GeSe and GeSbTe compounds using machine learning empirical pseudopotentials
• Electronic and Optical Properties of the Recently Synthesized 2D Vivianites (Vivianenes): Insights from First-Principles Calculations
• Controlled Growth of Bronze Telluride for Scalable Thermoelectric Energy Harvesting
• Magnetism Induced by Azanide and Ammonia Adsorption in Defective Molybdenum Disulfide and Diselenide: A First-Principles Study
• On the Electronic, Mechanical and Optical Properties of Superhard Cross-Linked Carbon Nanotubes (Tubulanes)
• GPU Acceleration of Collinear and Noncollinear DFT Using a Numerical Atomic Orbital-Based DFT Code
• Lippmann-Schwinger Approach for Accurate Photoelectron Wavefunctions and Angle-Resolved Photoemission Spectra from First Principles
• Dynamic buckling of Si tetramers on the Si(111)-7x7
• The rich structural, electronic and bonding landscape of 1$T$-type TaTe${}_2$ single-layers
• OH${}^{-}$ ions can reduce the iodide migration in MAPI
• Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses
• The decoupled DFT-$\frac{1}{2}$ method for defect excitation energies
• Thermodynamic Limit of Crystal Defects with Finite Temperature Tight Binding
• Weak localization competes with the quantum oscillations in a natural electronic superlattice: the case of Na${}_{1.5}$(PO${}_2$)${}_4$(WO${}_3$)${}_{20}$
• Table-top Nonlinear Extreme Ultraviolet Spectroscopy
• PEXSI-$\Sigma$: A Green's function embedding method for Kohn-Sham density functional theory
• Stabilization of NbTe3, VTe3, and TiTe3 via Nanotube Encapsulation
• Efficient Hybrid Density Functional Calculations for Large Periodic Systems Using Numerical Atomic Orbitals
• Plane-wave many-body corrections to the conductance in bulk tunnel junctions
• A Left-Looking Selected Inversion Algorithm and Task Parallelism on Shared Memory Systems
• Bonding properties of amorphous silicon and quantum confinement in the mixed phases of silicon nano slabs
• Exploring the transport properties of equatorially low coordinated erbium single ion magnets
• Conductance enlargement in pico-scale electro-burnt graphene nanojunctions
• Gate control of spin-polarized conductance in alloyed transition metal nano-contacts
• Conductance recovery and spin polarization in boron and nitrogen codoped graphene nanoribbons
• Species Fractionation in Atomic Chains from Mechanically Stretched Alloys
• Envelope molecular-orbital theory of extended systems I. Electronic states of organic quasi-linear nano-heterostructures
• First principles study of optical and tunable electronic properties of crystalline Li2TeO3
• Effect of impurities on growth and morphology of cementite nanowires
• Nonadiabatic time-dependent density-functional theory at the cost of adiabatic local density approximation
• Elliptic preconditioner for accelerating the self consistent field iteration in Kohn-Sham density functional theory
• Multifold enhancement in magnetization of atomically thin Cobalt Telluride
• Effects of Steric Factors on Molecular Doping to MoS${}_2$
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• Transport properties of Co in Cu(100) from first principles
• Magnetic interactions in Cu-containing heterospin polymer
• Dynamical continuum simulation of condensed matter from first-principles
• Mixed eldfellite compounds \ce{Na(Fe_{1/2}M_{1/2})(SO4)2} (M = Mn, Co, Ni): A new family of high electrode potential cathodes for the sodium-ion battery
• Calculation of Berry curvature using nonorthogonal atomic orbitals
• A new investigation of oxygen flow influence on ITO thin films by magnetron sputtering
• Nanowire reconstruction under external magnetic fields
• Mn clusterisation in Ga1-xMnxN
• Connectivity dependence of Fano resonances in single molecules
• Localized electronic states at grain boundaries on the surface of graphene and graphite
• Inelastic scattering of electrons in water from first principles: cross sections and inelastic mean free path for use in Monte Carlo track-structure simulations of biological damage
• Ge${}_{136}$ type-II clathrate as precursor for the synthesis of metastable germanium polymorphs: a computational study
• Tight Binding Parametrization of Few-layer Black Phosphorus from First-Principles Calculations
• Reference lattice, sound, stiffness, and magnetic transitions of Ising monolayers
• Spin-polarized currents generated by magnetic Fe atomic chains
• Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets
• Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons
• Origin of Moiré Potentials in WS${}_2$/WSe${}_2$ Heterobilayers: Contributions from Lattice Reconstruction and Interlayer Charge Transfer
• Efficient discovery of multiple minimum action pathways using Gaussian process
• Connectivity-Dependent Attenuation Factor in Nanographene-Based Molecular Wires
• Graphene-based quantum heterospin graphs
• First-Principles Nanocapacitor Simulations of the Optical Dielectric Constant in Water Ice
• The electronic properties of graphene on metal modified SiO2 substrate
• Spin Wave Dispersion of the van der Waals Antiferromagnet NiPS${}_3$
• Isolated modes and percolation in lattice dynamics of (Be,Zn)Se
• Atomic Conversion Reaction Mechanism of WO3 in Secondary Ion Batteries
• Pole expansion for solving a type of parametrized linear systems in electronic structure calculations
• Nitrogen clusters inside C60 cage and new nanoscale energetic materials
• Démixtion et ségrégation superficielle dans les alliages fer-chrome
• A Shift Selection Strategy for Parallel Shift-Invert Spectrum Slicing in Symmetric Self-Consistent Eigenvalue Computation
• Microscopic theory to quantify the competing kinetic processes in photoexcited surface-coupled quantum dots
• Intrinsic defects, fluctuations of the local shape, and the photo-oxidation of black phosphorus
• Using rectangular collocation with finite difference derivatives to solve electronic Schrodinger equation
• Electric field effect in boron and nitrogen doped graphene bilayers
• Electrical Properties of Sculpturenes
• A DFT Study on the Electronic Structure of In-Plane Heterojunctions of Graphene and Hexagonal Boron Nitride Nanoribbons
• Length-independent quantum transport through topological band states of graphene nanoribbons
• Iterative diagonalization of symmetric matrices in mixed precision
• Fe- and Co-based magnetic tunnel junctions with AlN and ZnO spacers
• Transport in Silicon Nanowires: Role of Radial Dopant Profile
• Comparison of band-fitting and Wannier-based model construction for WSe${}_2$
• Gap prediction in hybrid graphene - hexagonal boron nitride nanoflakes using artificial neural networks
• Machine learning, phase stability, and disorder with the Automatic Flow Framework for Materials Discovery
• Scale-up of room-temperature constructive quantum interference from single molecules to self-assembled molecular-electronic films
• Boron Nitride Nanotubes as Templates for Half-Metal Nanowires
• Gas adsorption effects on electronic and magnetic properties of triangular graphene antidot lattices
• Electronic and Magnetic Properties of Small Fullerene Carbon Nanobuds: A DFT Study
• Absorption and emission modulation in MoS2-GaN (0001) heterostructure by interface phonon-exciton coupling
• Ab-initio calculations of magnetic and optical properties of 3x3 supercell of TiX${}_2$ (X = S, Se and Te) compounds under the effect of externally applied electric field and strain
• On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis
• Gas Sensing Properties of single-material SnP3 logical junction via Negative Differential Resistance: Theoretical Study
• Excellent Thermoelectric and Piezoelectric Properties of Differently Stacked Layers of Two-Dimensional Transition Metal Dinitride HfN2