Van der Waals Density Functional for General Geometries

Abstract

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.

4 pages, 4 figures

References in corpus (2)

• Van der Waals Density Functional for Layered Structures
• Tractable non-local correlation density functionals for flat surfaces and slabs

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• Structural Diversity in Lithium Carbides
• Prediction of Stable Ground-State Lithium Polyhydrides under High Pressures
• Calculating dispersion interactions using maximally-localized Wannier functions
• libvdwxc: A library for exchange-correlation functionals in the vdW-DF family
• On the happiness of ferroelectric surfaces and its role in water dissociation: the example of bismuth ferrite
• Vibrational and dielectric properties of the bulk transition metal dichalcogenides
• Deriving phosphorus atomic chain from few-layer black phosphorus
• Tunable vertical ferroelectricity and domain walls by interlayer sliding in $\beta$-ZrI${}_2$
• Short- and long-range corrected hybrid density functionals with the D3 dispersion corrections
• Addressing electron spins embedded in metallic graphene nanoribbons
• How many-body effects modify the van der Waals interaction between graphene sheets
• Interactions of adsorbed CO${}_2$ on water ice at low temperatures
• Structure and binding in crystals of cage-like molecules: hexamine and platonic hydrocarbons
• Learning from the Density to Correct Total Energy and Forces in First Principle Simulations
• Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110): First-principles calculations
• Large potential steps at weakly interacting metal-insulator interfaces
• Commensurate-incommensurate phase transition and a network of domain walls in bilayer graphene with a biaxially stretched layer
• Lattice dynamics and negative thermal expansion in the framework compound ZnNi(CN)${}_4$ with two-dimensional and three-dimensional local environments
• Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
• DMC-ICE13: ambient and high pressure polymorphs of ice from Diffusion Monte Carlo and Density Functional Theory
• Nanoscale Surface Dynamics of Bi${}_2$Te${}_3$(111): Observation of a Prominent Surface Acoustic Wave and the Role of van der Waals Interactions
• Ab initio energetics and kinetics study of H_2 and CH_4 in the SI Clathrate Hydrate
• Statistical Analysis of Semiclassical Dispersion Corrections
• Describing the diverse geometries of gold from nanoclusters to bulk-- a first-principles based hybrid bond order potential
• Optical Absorption Spectra and Excitons of Dye-Substrate Interfaces: Catechol on TiO${}_2$(110)
• Gold and Methane: A Noble Combination for Delicate Oxidation
• Molecular hydrogen adsorbed on benzene: insights from a quantum Monte Carlo study
• Self-assembled cyclic oligothiophene nanotubes: electronic properties from a dispersion-corrected hybrid functional
• Ground state structure of polymeric carbon monoxide with high energy density
• Continuum Mechanics for Quantum Many-Body Systems: The Linear Response Regime
• First-principles simulation of capacitive charging of graphene and implications for supercapacitor design
• A tunable electronic beam splitter realized with crossed graphene nanoribbons
• Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures
• Ferroelectricity and piezoelectricity in monolayers and nanoplatelets of SnS
• Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
• Topological phase transition and phonon-space Dirac topology surfaces in ZrTe${}_5$
• First-principles predicted low-energy structures of NaSc(BH4)4
• Fully Consistent Density Functional Theory Determination of the Insulator-Metal Transition Boundary in Warm Dense Hydrogen
• Computational study of structural, electronic and optical properties of crystalline NH${}_4$N${}_3$
• Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials
• Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
• Energy Level Alignment at Hybridized Organic-metal Interfaces: the Role of Many-electron Effects
• Revealing the multi-bonding state between hydrogen and graphene-supported Ti clusters
• Arginine-Phosphate Salt Bridges Between Histones and DNA: Intermolecular Actuators that Control Nucleosome Architecture
• On the Mechanical and Electronic Properties of Thiolated Gold Nanocrystals
• Quasiparticle interfacial level alignment of highly hybridized frontier levels: H${}_2$O on TiO${}_2$(110)
• Graphene Nanogap for Gate Tunable Quantum Coherent Single Molecule Electronics
• Graphene on ferromagnetic surfaces and its functionalization with water and ammonia
• A Hybrid Density Functional Study of Oligothiophene/ZnO Interface for Photovoltaics
• Adsorption of common solvent molecules on graphene and MoS${}_2$ from first-principles
• Two-dimensional Boron Monosulfides: Semiconducting and Metallic Polymorphs
• Structural Evolution and Optoelectronic Applications of Multilayer Silicene
• Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
• A theoretical study of the dynamics of atomic hydrogen on graphene bilayers
• Optimization of an exchange-correlation density functional for water
• Challenges in first-principles NPT molecular dynamics of soft porous crystals: A case study on MIL-53(Ga)
• Scanning probe microscopy and spectroscopy of graphene on metals
• Molecular bonding with the RPAx: from weak dispersion forces to strong correlation
• PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations
• Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation
• Phonon-Induced Topological Transition to a Type-II Weyl Semimetal
• Robust high-fidelity DFT study of the lithium-graphite phase diagram
• Efficient and accurate description of adsorption in zeolites
• Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
• Exciton in phosphorene: Strain, impurity, thickness and heterostructure
• A first-principles characterization of the structure and electronic structure of $\alpha$-S and Rh-S chalcogenides
• van der Waals density functional with corrected $C_6$ coefficients
• Lattice thermal expansion and anisotropic displacements in α-sulfur from diffraction experiments and first-principles theory
• Interfacial properties of black phosphorus/transition metal carbide van der Waals heterostructures
• Accelerated ab-initio Molecular Dynamics: probing the weak dispersive forces in dense liquid hydrogen
• van der Waals heterostructure for photocatalysis: Graphitic carbon nitride and Janus transition-metal dichalcogenides
• High pressure structural, elastic and vibrational properties of green energetic oxidizer ammonium dinitramide
• Water on BN doped benzene: A hard test for exchange-correlation functionals and the impact of exact exchange on weak binding
• Derivation of the Supermolecular Interaction Energy from the Monomer Densities in the Density Functional Theory
• Layertronic control of topological states in multilayer metal-organic frameworks
• A tale of two phase diagrams: Interplay of ordering and hydrogen uptake in Pd-Au-H
• Dispersion Corrected Structural Properties and Quasiparticle Band Gaps of Several Organic Energetic Solids
• 5-Methylation of Cytosine in CG:CG Base-Pair Steps: A Physicochemical Mechanism for the Epigenetic Control of DNA Nanomechanics
• Continuous melting through a hexatic phase in confined bilayer water
• Quasi-van der Waals Epitaxial Growth of γ'-GaSe Thin Films on GaAs(111)B Substrates
• AA stacking, tribological and electronic properties of double-layer graphene with krypton spacer
• New polymorphic phase and rich phase diagram in the PdSe2-xTex system
• Binding and interlayer force in the near-contact region of two graphite slabs: experiment and theory
• The orbital minimization method for electronic structure calculations with finite-range atomic basis sets
• Chemical accuracy from quantum Monte Carlo for the Benzene Dimer
• Double-hybrid density-functional theory applied to molecular crystals
• The influence of spin-phonon coupling on antiferromagnetic spin fluctuations in FeSe under pressure: the First-principles calculations with van der Waals corrections
• First Principles Modeling of Topological Insulators: Structural Optimization and Exchange Correlation Functionals
• Electronic conductance of twisted bilayer nanoribbon flakes
• Pressure induced magnetism in rotated graphene bilayers
• Functionalized few-layer silicene nanosheets: density functional theory on stability, structural, and electronic properties
• The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U
• Graphyne as the anode material of magnesium-ion batteries: ab initio study
• Doping of large-pore crown graphene nanomesh
• Tuning dissociation using isoelectronically doped graphene and hexagonal boron nitride: water and other small molecules
• Strong long-range relaxations of structural defects in graphene simulated using a new semi-empirical potential
• Group-IV monochalcogenide monolayers: two-dimensional ferroelectrics with weak intra-layer bonds and a phosphorene-like monolayer dissociation energy
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• eQE 2.0: Subsystem DFT Beyond GGA Functionals
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
• Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard $U$
• CrCTe${}_3$: Computational design of a robust two-dimensional anti-ferromagnetic semiconductor
• Faraday-cage screening reveals intrinsic aspects of the van der Waals attraction
• Stability and Carrier Transport Properties of Phosphorene Based Polymorphic Nanoribbons
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• FDE-vdW: A van der Waals Inclusive Subsystem Density-Functional Theory
• Electronic and Nuclear Quantum Effects on the Ice XI/Ice Ih Phase Transition
• Proximity induced topological state in graphene
• First-principles approach to rotational-vibrational frequencies and infrared intensity for H${}_2$ adsorbed in nanoporous materials
• Linear Continuum Mechanics for Quantum Many-Body Systems
• Effect of van der Waals interactions on the stability of SiC polytypes
• Towards the same line of liquid-liquid phase transition of dense hydrogen from various theoretical predictions
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• Exchange functionals based on finite uniform electron gases
• Understanding the Strength of the Selenium -- Graphene Interfaces
• Electronic properties of substitutional impurities in graphene-like C${}_2$N, $tg$-C${}_3$N${}_4$, and $hg$-C${}_3$N${}_4$
• Adsorption of Water on Fluorinated Graphene
• Accurate diffusion coefficients of the excess proton and hydroxide in water via extensive ab initio simulations with different schemes
• Novel hydrogen clathrate hydrate
• Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)
• High-pressure behavior of the Fe-S system and composition of the Earth's inner core
• Machine learning density functionals from the random-phase approximation
• Polymer adhesion: first-principles calculations of the adsorption of organic molecules onto Si surfaces
• Electronic, dielectric and optical properties of two dimensional and bulk ice: a multi-scale simulation study
• The Interplay of Covalency, Hydrogen Bonding and Dispersion Leads to a Long Range Chiral Network: The Example of 2-Butanol
• Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
• Variation in interface strength of Silicon with surface engineered Ti3C2 MXenes
• Knock-on damage in bilayer graphene: indications for a catalytic pathway
• Decoupled Strain Response of Ferroic Properties in Multiferroic VOCl2 Monolayer
• Domains of doping in graphene on polycrystalline gold: first-principles and scanning tunneling spectroscopy studies
• Composition Dependence of the Charge Driven Phase Transition in Group-VI Transition Metal Dichalcogenides
• A theoretical study of the hydrogen-storage potential of (H_2)_4CH_4 in metal organic framework materials and carbon nanotubes
• Electronic structure, magnetism and high-temperature superconductivity in the multi-layer octagraphene and octagraphite
• Fluorine absorption on single and bilayer graphene: Role of sublattice and layer decoupling
• Thermal Expansion in Dispersion-Bound Molecular Crystals
• New approach for fabrication germanene with Dirac electrons preserved: A first principle study
• Energetics and Structure of Domain Wall Networks in Minimally Twisted Bilayer Graphene under Strain
• Noncovalent functionalization of carbon nanotubes and graphene with tetraphenylporphyrins: Stability and optical properties from ab-initio calculations
• Rapid oxygen exchange between hematite and water vapor
• Understanding correlations in BaZrO3:Structure and dynamics on the nano-scale
• Universality in the transport response of molecular wires physisorbed onto graphene electrodes
• Selective Hydrogen Adsoprtion in Graphene Rotated Bilayers
• Correlation energies beyond the random-phase approximation: ISTLS applied to spherical atoms and ions
• Quantum-Mechanical Force Balance Between Multipolar Dispersion and Pauli Repulsion in Atomic van der Waals Dimers
• Energy scaling law for nanostructured materials
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
• Orbital localization error of density functional theory in shear properties of vanadium and niobium
• Graphene Cardboard: from Ripples to Tunable Metamaterial
• Pressure induced structural phase transition in solid oxidizer KClO${}_3$: A first-principles study
• Effect of heterostructure engineering on electronic structure and transport properties of two-dimensional halide perovskites
• Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and alpha-Al2O3(0001) surfaces: A first-principles study
• First-principle study of paraelectric and ferroelectric CsH${}_2$PO${}_4$ including dispersion forces: stability and related vibrational, dielectric and elastic properties
• Implementation of van der Waals Density Functional Approach to the Spin-Polarized System: Interaction Potential between Oxygen Molecules
• Predicting Intrinsic Antiferromagnetic and Ferroelastic MnF4 monolayer with Controllable Magnetization
• Influence of Local Defects on the Dynamics of O-H Bond Breaking and Formation on a Magnetite Surface
• Chiral Pinwheel Heterojunctions Self Assembled from C60 and Pentacene
• Van der Waals effects on grazing incidence fast atom diffraction for H/LiF(001)
• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
• Importance of van der Waals interaction on structural, vibrational, and thermodynamics properties of NaCl
• Structurally driven asymmetric miscibility in the phase diagram of W-Ti
• The role of the van der Waals interactions in the adsorption of anthracene and pentacene on the Ag(111) surface
• Insights into the Coadsorption and Reactivity of O and CO on Ru(0001) and Their Coverage Dependence
• Electron-doped organics: Charge-disproportionate insulators and Hubbard-Fröhlich metals
• Simple way to apply nonlocal van der Waals functionals within all-electron methods
• Comparison of Optical Response from DFT Random Phase Approximation and Low-Energy Effective Model: Strained Phosphorene
• Inherited Weak Topological Insulator Signatures in Topological Hourglass Semimetal Nb3XTe6 (X = Si, Ge)
• Enhanced dispersion interaction between quasi-one dimensional conducting collinear structures
• Methylbenzenes on graphene
• Crossed graphene nanoribbons as beam splitters and mirrors for electron quantum optics
• First-Principles Modeling of Quantum Nuclear Effects and Atomic Interactions in Solid 4He at High Pressure
• Phonons and Anomalous Thermal Expansion Behaviour of H2O and D2O ice Ih
• Graphene oxide and adsorption of chloroform: a density functional study
• Proton dynamics in high-pressure ice-VII from density functional theory
• Prediction of Magnetoelectric Multiferroic Janus Monolayers VOXY(X/Y = F, Cl, Br, or I, and X$\ne$Y) with in-plane ferroelectricity and out-of-plane piezoelectricity
• Construction and sampling of alloy cluster expansions -- A tutorial
• Adsorption structures of phenol on the Si(001)-(2 \times 1) surface calculated using density functional theory
• Crossover between Silicene and Ultra-Thin Si Atomic Layers on Ag(111) Surfaces
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Atomic and electronic structure of graphene oxide/Cu interface
• Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study
• Dislocation structure and mobility in the layered semiconductor InSe: A first-principles study
• The phase diagram of ice Ih, II, and III: a quasi-harmonic study
• Diffusion Monte Carlo Study of the O${}_2$ Adsorption on a Single Layer Graphene
• Molecule-surface interaction from van der Waals-corrected semilocal density functionals: the example of thiophene on transition-metal surfaces
• Untwinned YBa${}_2$Cu${}_3$O${}_{7-\delta }$ thin films on MgO substrates: a platform to study strain effects on the local orders in cuprates
• Predicting ionic conductivity in solids from the machine-learned potential energy landscape
• Isotope quantum effects in the metallization transition in liquid hydrogen
• Improving the Description of Nonmagnetic and Magnetic Molecular Crystals via the van der Waals Density Functional
• Ab-initio Studies of (Li${}_{0.8}$Fe${}_{0.2}$)OHFeSe Superconductors: Revealing the Dual Roles of Fe${}_{0.2}$ in Structural Stability and Charge Transfer
• Common physical framework explains phase behavior and dynamics of atomic, molecular and polymeric network-formers
• The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules
• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
• Nanotube bundles and tube-tube orientation: A van der Waals Density Functional Study
• Quantitative predictions of thermodynamic hysteresis: Temperature-dependent character of the phase transition in Pd-H
• Simulation of XANES spectroscopy and the calculation of total energies for N-heterocyclic carbenes on Au(111)
• Nonequilibrium thermodynamics of interacting tunneling transport: variational grand potential, density-functional formulation, and nature of steady-state forces
• Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries
• Screening 0D materials for 2D nanoelectronics applications
• Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments
• Development of theoretical descriptors for cytotoxicity evaluation of metallic nanoparticles
• Twisted-bilayer FeSe and the Fe-based superlattices
• Reproducibility of Potential Energy Surfaces of Organic/Metal Interfaces on the Example of PTCDA on Ag(111)
• Quantitative determination of interlayer electronic coupling at various critical points in bilayer MoS2
• Principal deuterium Hugoniot via Quantum Monte Carlo and $\Delta$-learning
• Van der Waals Coefficients of Atoms and Molecules from a Simple Approximation for the Polarizability
• Phonon dynamics in the layered negative thermal expansion compounds Cu${}_x$Ni${}_{2-x}$(CN)${}_4$
• Bending rigidity, sound propagation and ripples in flat graphene
• A Density Functional Theory Investigation of Carboranethiol Self-Assembled Monolayer on Au(111)
• Remarkably strong chemisorption of nitric oxide on insulating oxide films promoted by hybrid structure
• Machine learning of microscopic ingredients for graphene oxide/cellulose interaction
• High pressure layered structure of carbon disulfide
• Edge-Driven Phase Transitions in 2D Ice
• Why Ultrafast Photo-induced CO Desorption Dominates over Oxidation on Ru(0001)
• Additive atomic approximation for relativistic effects: a two-component Hamiltonian for molecular electronic structure calculations
• Benchmarking vdW-DF first principle predictions against Coupled Electron-Ion Monte Carlo for high pressure liquid hydrogen
• Importance of van der Waals interactions and cation-anion coupling in an organic quantum spin liquid
• Ab initio Investigation on Hybrid Graphite-like Structure Made up of Silicene and Boron Nitride
• Pressure-induced creation and annihilation of Weyl points in Td- and 1T"-Mo0.5W0.5Te2
• Phonons and phase symmetries in bulk $CrC{l}_3$ from scattering measurements and theory
• Adsorption and Diffusion of H Atoms on beta-PtO2 Surface: The Role of Nuclear Quantum Effects
• Layer Response Theory: Energetics of layered materials from semi-analytic high-level theory
• Metastable Interlayer Frenkel Pair Defects by Dipole-like Strain Fields for Dimensional Distortion in Black Phosphorus
• Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
• Simulations of water nano-confined between corrugated planes
• High-throughput characterization of transition metal dichalcogenide alloys: Thermodynamic stability and electronic band alignment
• Quantitative predictions of the thermal conductivity in transition metal dichalcogenides: The impact of point defects in MoS${}_2$ and WS${}_2$ monolayers
• Structure discovery in Atomic Force Microscopy imaging of ice
• First-Principles Studies of Photoinduced Charge Transfer in Noncovalently Functionalized Carbon Nanotubes
• Density-functional theory of nonequilibrium tunneling
• Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)
• Simple exchange hole models for long-range-corrected density functionals
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Temporally-decoherent and spatially-coherent vibrations in metal halide perovskite
• Magnetic anisotropy energies and metal-insulator transitions in monolayers of $\alpha$-RuCl${}_3$ and OsCl${}_3$ on graphene
• Improved proton-transfer barriers with van der Waals density functionals: Role of repulsive non-local correlation
• Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO${}_3$
• Training models using forces computed by stochastic electronic structure methods
• Atomically sharp 1D interfaces in 2D lateral heterostructures of VSe${}_2$-NbSe${}_2$ monolayers
• DPmoire: A tool for constructing accurate machine learning force fields in moiré systems
• 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
• Assessment of random-phase approximation and second order Møller-Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene
• Nanopore-patterned CuSe drives the realization of PbSe-CuSe lateral heterostructure
• The boundary element approach to Van der Waals interactions
• Layer breathing and shear modes in multilayer graphene: A DFT-vdW study
• A Harris-type van der Waals density functional scheme
• Liquid-solid surface phase transformation of fluorinated fullerene on monolayer tungsten diselenide
• Biphenylene Nanoribbon as Promising Electrocatalyst for Hydrogen Evolution
• Assessment of approaches for dispersive forces employing graphone as a case study
• Structural, electronic and optical properties of well-known primary explosive: Mercury fulminate
• Doped 2D diamond: properties and applications
• vdW-corrected density functional study of electric field noise heating in ion traps caused by electrode surface adsorbates
• First-principles description of van der Waals-bonded spin-polarized systems using vdW-DF$+U$ method---application to solid oxygen at low pressure
• Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized pea-pod structures
• Interaction of water with nitrogen-doped graphene
• Study of dipole moments of LiSr and KRb molecules by quantum Monte Carlo methods
• DFT-D Investigation of the Interaction Between Ir(III) Based Photosensitizers and Small Silver Clusters Ag${}_n$ ($n$=2-20, 92)
• Van der Waals interactions in rare-gas dimers: The role of interparticle interactions
• The dynamics of copper intercalated molybdenum ditelluride
• Ab initio molecular dynamics study of collective excitations in liquid H${}_2$O and D${}_2$O: Effect of dispersion corrections
• Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
• Carbon nanotubes on partially depassivated n-doped Si(100)-(2x1):H substrates
• Quantum Monte Carlo calculations of van der Waals interactions between aromatic benzene rings
• Phase Stability of the Argon Crystal: A First-Principles Study Based on Random Phase Approximation plus Renormalized Single Excitation Corrections
• Machine learning for accuracy in density functional approximations
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Quantum Monte Carlo calculated potential energy curve for the helium dimer
• Coordinate scaling in time-dependent current density functional theory
• Multi-frequency Shubnikov-de Haas oscillations in topological semimetal Pt${}_2$HgSe${}_3$
• Efficient, long-range correlation from occupied wavefunctions only
• Single- and double-wall carbon nanotubes fully covered with tetraphenylporphyrins: Stability and optoelectronic properties from ab-initio calculations
• Adsorption and dissociation of diatomic molecules in monolayer $1H$-MoSe${}_2$
• Accuracy of the Faddeev Random Phase Approximation for Light Atoms
• Structural and electronic properties of $\alpha ,\beta$-(BEDT-TTF)${}_2$I${}_3$ and $\kappa$-(BEDT-TTF)${}_2$X${}_3$ (X=I,F,Br,Cl) organic charge transfer salts
• Impacts of in-plane strain on commensurate graphene/hexagonal boron nitride superlattices
• Candidate structure for the H${}_2$-PRE phase of solid hydrogen
• Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoS{e}_2$
• Developing Potential Energy Surfaces for Graphene-based 2D-3D Interfaces from Modified High Dimensional Neural Networks for Applications in Energy Storage
• Photo-Induced CO Desorption Dominates over Oxidation on Different O+CO Covered Ru(0001) Surfaces
• Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene
• First-principles study for the adsorption of segments of BPA-PC on alpha-Al2O3(0001)
• Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path?
• Robustness of type-II Dirac cones in biphenylene-based structures
• Amphoteric behavior of hydrogen (H+1and H-1) in complex hydrides from van der Waals interaction included ab-initio calculation
• Defect topology and annihilation by cooperative cascading movement of atoms in highly neutron irradiated graphite
• Untangling the Raman spectrum of cubic and tetragonal BaZrO${}_3$
• Carbon Monosulfide Nanostructures: Chains Arrays, Monolayers, and Thin Films
• Stable structural phase of potassium-doped p-terphenyl and its semiconducting state
• Why twisting angles are diverse in graphene Moire patterns?
• Efficient Electrochemical CO2 Reduction Reaction over Cu-decorated Biphenylene
• Gate field effects on the topological insulator BiSbTeSe2 interface
• Band structure and energy level alignment of chiral graphene nanoribbons on silver surfaces
• Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
• A Fully Quantum-Mechanical Treatment for Kaolinite
• A first-principles-based correlation functional for harmonious connection of short-range correlation and long-range dispersion
• Mechanically and electrically switchable triferroic altermagnet in a pentagonal FeO2 monolayer
• Adsorption of Helium atoms on two-dimensional substrates
• Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
• Hidden Zeeman-type spin polarization in bulk crystals
• Understanding the wetting of transition metal dichalcogenides from an ab initio perspective
• Dispersion Corrected DFT Study of Pentacene Thin Films on Flat and Vicinal Au Surfaces
• Optimizing Hubbard U parameters for Enhanced Description of Electronic and Magnetic Properties in CrI${}_3$ Monolayers and Bilayers
• Periodic arrays of intercalated atoms in twisted bilayer graphene: an \it{ ab initio} investigation
• Tunable altermagnetism via inter-chain engineering in parallelassembled atomic chains
• Effect of Graphene Interface on Potassiation in a Graphene- Selenium Heterostructure Cathode for Potassium-ion Batteries
• Instability of the layered orthorhombic post-perovskite phase of SrTiO${}_3$ and other candidate orthorhombic phases under pressure
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping
• Van der Waals interaction between an atom with spherical plasma shell
• Anomalous thermal expansion in one-dimensional transition-metal cyanides: Behavior of the trimetallic cyanide Cu${}_{1/3}$Ag${}_{1/3}$Au${}_{1/3}$CN
• An ab initio approach to free-energy reconstruction using logarithmic mean force dynamics
• Lowering the hydrogen desorption temperature of NH3BH3 through B-group substitutions
• High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
• Co(CO)n/Cu(001): Towards understanding chemical control of the Kondo effect
• Mechanistic insights on the phosphorene degradation
• Lithium Intercalation in Graphene/MoS2 Composites: First-Principles Insights
• Designing Xenes with Two-Dimensional Triangular Lattice
• Giant piezoelectricity in group IV monochalcogenides with ferroelectric AA layer stacking
• Transverse transport in graphite
• Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis
• Positional disorder in ammonia borane at ambient conditions
• Structural and electronic changes of pentacene induced by potassium doping
• Enhancing catalyst activity of two-dimensional C${}_4$N${}_2$ through doping for the hydrogen evolution reaction
• Uncovering the Structural Evolution Arsenene on SiC Substrate
• Quantum Continuum Mechanics Made Simple
• Anharmonic Phonons and Anomalous Thermal Expansion of Graphite
• Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer
• Tunable Contact Resistance in Transition Metal Dichalcogenide Lateral Heterojunctions
• Engineering Kondo state in two-dimensional semiconducting phosphorene
• Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene
• Dimension Engineering of Single-Layer PtN${}_2$ with the Cairo Tessellation
• Uncommon 2D Diamond-like Carbon Nanodots Derived from Nanotubes: Atomic Structure, Electronic States and Photonic Properties
• Tuning the p-type Schottky barrier in 2D metal/semiconductor interface: boron-sheet/\mose, and /\wse
• Origins and dissociation of pyramidal <c + a> dislocations in magnesium and its alloys
• Tuning the hydrogen desorption of Mg(BH${}_4$)${}_2$ through Zn alloying
• Tuning energy barriers by doping 2D group-IV monochalcogenides
• Selective Adsorption of a Supramolecular Structure on Flat and Stepped Gold Surfaces
• Interface Characteristics at an Organic/Metal Junction: Pentacene on Cu Stepped Surfaces
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Oxidation of 2D electrenes: structural transition and the formation of half-metallic channels protected by oxide layers
• Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method
• Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
• Involving high school students in computational physics university research: Theory calculations of toluene adsorbed on graphene
• 2D Porphyrazine: A New Nanoporous Material
• Spin mapping of intralayer antiferromagnetism and spin-flop transition in monolayer CrTe${}_2$
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Stacking of charge-density waves in 2H-NbSe${}_2$ bilayers
• Spontaneous charge-ordered state in Bernal-stacked bilayer graphene
• Atomic and electronic structures of stable linear carbon chains on Ag-nanoparticles
• Low temperature phase of AuSn${}_4$ induced by the van der Waals interactions
• Building bridges: matching density functional theory with experiment
• Effects of Structural Variations to X-ray Absorption Spectra of g-C${}_3$N${}_4$: Insights from DFT and TDDFT Simulations
• Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
• Scattering of CO from Vacant-MoSe${}_2$ with O Adsorbates: Is CO${}_2$ Formed?
• Machine-Learned Bond-Order Potential for Exploring the Configuration Space of Carbon
• Nature of frontier quasi-particle states in nitrogen-base systems
• Atomistic Modeling of Methane and Carbon Dioxide Structure I Gas Hydrates Under Pressure: Guest Effects and Properties
• A DFT Study of the Electronic, Optical, and Mechanical Properties of a Recently Synthesized Monolayer Fullerene Network
• Importance of Dispersion and Relativistic Effects for ORR Overpotential Calculation on Pt(111) surface
• Phonon Spectra in the Parent Superconducting Iron-tuned Telluride Fe${}_{1+x}$Te from Inelastic Neutron Scattering and Ab Initio Calculations
• Energy, phonon, and dynamic stability criteria of 2d materials
• Vibrationally Mediated Control of Single Electron Transmission in Weakly Coupled Molecule-Metal Junctions
• Electrical Contact Resistance in Graphite-Graphene contacts from ab initio methods
• Winterface: An Interface from Wannier90 to Quantum Transport
• Benchmarking of Oxygen Adsorption using TPD Spectroscopy for Accurate DFT Prediction of ORR on Anatase Titanium Dioxide (101)
• Using a monomer potential energy surface to perform approximate path integral molecular dynamics simulation of ab-initio water with near-zero added cost
• Emergent chirality and enantiomeric selectivity in layered NbOX${}_2$ crystals
• Role of Exchange in Density Functional Theory for Weakly-Interacting Systems: Quantum Monte Carlo Analysis of Electron Density and Interaction Energy
• H2 O incorporation in the phosphorene/a-SiO2 interface: A first-principles study
• Electronic structure of liquid xenon in the context of light dark matter direct detection
• Towards an understanding of magnesium in a biological environment: A density functional theory study
• Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH${}_2$PO${}_4$
• Effects of thermal, elastic, and surface properties on the stability of SiC polytypes
• Understanding the roles of electronic effect in CO on Pt-Sn alloy surface via band structure measurements
• Berry curvature induced valley Hall effect in non-encapsulated hBN/Bilayer graphene heterostructure aligned with near-zero twist angle
• Thermodynamical study of N${}_2$ clathrate hydrate from DFT calculations
• The Nature of Interlayer Binding and Stacking of $sp$-$s{p}^2$ Hybridized Carbon Layers: A Quantum Monte Carlo Study
• In-gap states and strain-tuned band convergence in layered structure trivalent iridate K0.75Na0.25IrO2
• Unconventional superconductivity from electronic dipole fluctuations
• Prediction of Superionic State in LiH2 at Conditions Enroute to Nuclear Fusion
• Tuning Bandgap and Energy Stability of Organic-Inorganic Halide Perovskites through Surface Engineering
• Phase Transition Mechanism of Hexagonal Graphite to Hexagonal and Cubic Diamond: Ab-initio Simulation
• Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo
• Ab initio Investigation of Effect of Vacancy on Dissociation of Water Molecule on Cu(111) Surface
• Bilayer Phosphorene: Effect of Stacking Order on Bandgap and its Potential Applications in Thin-Film Solar Cells
• 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
• Boron Nitride Nanotubes as Templates for Half-Metal Nanowires
• Effect of Orientation of Cation CH3NH3PbI3 on Ambipolarity, Open-Circuit Voltage, and Excitons Lifetime
• The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
• Discovery of Hidden Classes of Layered Electrides by Extensive High-throughput Materials Screening
• Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion
• Wafer-Scale Single-Crystalline Monolayer Graphene
• Asymmetry and coverage dependence in two-pulse correlation measurements of CO photodesorption from Pd(111): Insights from theory
• Modelisation of London dispersion forces by random phase approximation: methodological developments
• Improving the description of interlayer bonding in TiS2 by Density Functional Theory
• A Gd@C82-based single molecular electret device with switchable electrical polarization
• Length-independent quantum transport through topological band states of graphene nanoribbons
• Electric field effect in boron and nitrogen doped graphene bilayers
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
• Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
• Two ultra-stable novel allotropes of Tellurium few-layers
• Local electroexfoliation of graphene with a STM tip