BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures

Abstract

BerkeleyGW is a massively parallel computational package for electron excited-state properties that is based on the many-body perturbation theory employing the ab initio GW and GW plus Bethe-Salpeter equation methodology. It can be used in conjunction with many density-functional theory codes for ground-state properties, including PARATEC, PARSEC, Quantum ESPRESSO, OCTOPUS and SIESTA. The package can be used to compute the electronic and optical properties of a wide variety of material systems from bulk semiconductors and metals to nanostructured materials and molecules. The package scales to 10,000's of CPUs and can be used to study systems containing up to 100's of atoms.

References in corpus (5)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Renormalization of Molecular Electronic Levels at Metal-Molecule Interfaces
• Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
• Truncation of Periodic Image Interactions for Confined Systems
• Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles

Cited by in corpus (336)

• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS2
• Tunable Band Gap and Anisotropic Optical Response in Few-layer Black Phosphorus
• Quantum ESPRESSO toward the exascale
• Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• Probing Excitonic Dark States in Single-layer Tungsten Disulfide
• Theory of Neutral and Charged Excitons in Monolayer Transition Metal Dichalcogenides
• Enhanced Thermoelectric Efficiency via Orthogonal Electrical and Thermal Conductances in Phosphorene
• Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
• Many-body perturbation theory calculations using the yambo code
• Ultraflat bands and shear solitons in Moiré patterns of twisted bilayer transition metal dichalcogenides
• Tunable Magnetism and Half-Metallicity in Hole-doped Monolayer GaSe
• Magnetic brightening and control of dark excitons in monolayer WSe2
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Screening and Many-Body Effects in Two-Dimensional Crystals: Monolayer MoS${}_2$
• First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
• Interlayer Electronic Coupling on Demand in a 2D Magnetic Semiconductor
• Topological Phases in Graphene Nanoribbons: Junction States, Spin Centers and Quantum Spin Chains
• Giant edge state splitting at atomically precise zigzag edges
• Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides with experiment and theory
• Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
• Nonanalyticity, Valley Quantum Phases, and Light-like Exciton Dispersion in Monolayer TMDs: Theory and First-Principles Calculations
• Directly visualizing the momentum forbidden dark excitons and their dynamics in atomically thin semiconductors
• Solid-state optical absorption from optimally-tuned time-dependent range-separated hybrid density functional theory
• Vibrational and optical properties of MoS${}_2$: from monolayer to bulk
• \textit{Ab-initio} Tight-Binding Hamiltonian for Transition Metal Dichalcogenides
• Spin Splitting of Dopant Edge States in Magnetic Zigzag Graphene Nanoribbons
• Large spin-orbit splitting of deep in-gap defect states of engineered sulfur vacancies in monolayer WS2
• Strongly bound excitons in anatase TiO2 single crystals and nanoparticles
• Point Defects and Localized Excitons in 2D WSe2
• Quasiparticle and Optical Spectroscopy of Organic Semiconductors Pentacene and PTCDA from First Principles
• Phonon-assisted optical absorption in silicon from first principles
• Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
• Efficient implementation of core-excitation Bethe Salpeter equation calculations
• Quasiparticle band structures and thermoelectric transport properties of p-type SnSe
• Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments
• SALMON: Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience
• Defect-induced modification of low-lying excitons and valley selectivity in monolayer transition metal dichalcogenides
• Physical origin of giant excitonic and magneto-optical responses in two-dimensional ferromagnetic insulators
• First-principles mode-by-mode analysis for electron-phonon scattering channels and mean free path spectra in GaAs
• The bulk van der Waals layered magnet CrSBr is a quasi-1D material
• Colloquium: Physical properties of group-IV monochalcogenide monolayers
• Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach
• Carrier Plasmon Induced Nonlinear Band Gap Renormalization in Two-Dimensional Semiconductors
• Towards GW Calculations on Thousands of Atoms
• Quasiparticle Band Gaps, Excitonic Effects, and Anisotropic Optical Properties of Monolayer Distorted 1-T Diamond-chain Structures
• Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe2 Nanostructures
• Quasiparticle band-edge energy and band offsets of monolayer of molybdenum and tungsten chalcogenide
• Van Hove Singularities and Excitonic Effects in the Optical Conductivity of Twisted Bilayer Graphene
• Phonon-limited resistivity of graphene by first-principle calculations: electron-phonon interactions, strain-induced gauge field and Boltzmann equation
• Quasiparticle Effects in the Bulk and Surface-State Bands of Bi2Se3 and Bi2Te3 Topological Insulators
• Exciton g-factors of van der Waals heterostructures from first principles calculations
• Electron-Phonon Coupling from $\text{Ab Initio}$ Linear-Response Theory within the $GW$ Method: Correlation-Enhanced Interactions and Superconductivity in Ba${}_{1-x}$K${}_x$BiO${}_3$
• A Novel Quasi-One-Dimensional Topological Insulator in Bismuth Iodide $\beta$-Bi${}_4$I${}_4$
• Interlayer coupling and gate-tunable excitons in transition metal dichalcogenide heterostructures
• Non-uniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality
• Physical origin of satellite in photoemission of doped graphene: An ab-initio GW plus cumulant study
• First-principles dynamics of electrons and phonons
• Structural and excited-state properties of oligoacene crystals from first principles
• Renormalization of quasiparticle band gap in doped two-dimensional materials from many-body calculations
• Flat-Bands-Enabled Triplet Excitonic Insulator in a Di-atomic Kagome Lattice
• Born-Oppenheimer Dynamics, Electronic Friction, and the Inclusion of Electron-Electron Interactions
• Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond
• γ-GeSe:a new hexagonal polymorph from group IV-VI monochalcogenides
• Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
• Gate Switchable Transport and Optical Anisotropy in 90° Twisted Bilayer Black Phosphorus
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• The Migdal effect in semiconductors
• First-principles DFT+GW study of oxygen vacancies in rutile TiO2
• Electronic Structure and Quasiparticle Band Gap of Silicene Structures
• Strongly bound Mott-Wannier Excitons in GeS and GeSe monolayers
• First-Principles Calculations of the Near-Edge Optical Properties of \b{eta}-Ga2O3
• Low-order Scaling $G_0{W}_0$ by Pair Atomic Density Fitting
• Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS${}_2$
• Excitons in hexagonal boron nitride single-layer: a new platform for polaritonics in the ultraviolet
• Hyperspectral imaging of excitons within a moiré unit-cell with a sub-nanometer electron probe
• Towards Fully Converged GW Calculations for Large Systems
• Band Topology, Orbital Phase Winding, and Selection Rules in Excitonic Physics in Two Dimensions
• Energy Level Alignment at Molecule-Metal Interfaces from an Optimally-Tuned Range-Separated Hybrid Functional
• Infrared and Raman spectroscopy measurements of a transition in the crystal structure and a closing of the energy gap of BiTeI under pressure
• Band structure and carrier effective masses of boron arsenide: effects of quasiparticle and spin-orbit coupling corrections
• Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules
• Frenkel-like Wannier-Mott Excitons in Few-Layer PbI2
• Swift $GW$ beyond $10,000$ electrons using fractured stochastic orbitals
• Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and $G_0{W}_0$ methods
• Perspective: Towards the predictive discovery of ambipolarly dopable ultra-wide-band-gap semiconductors: the case of rutile GeO${}_2$
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• Automation methodologies and large-scale validation for $GW$, towards high-throughput $GW$ calculations
• Quasiparticle band structure and optical properties of rutile GeO${}_2$, an ultra-wide-band-gap semiconductor
• Origins of singlet fission in solid pentacene from an ab initio Green's-function approach
• Temperature Renormalization of Optical Spectra of Monolayer MoS2
• Ab Initio Bethe-Salpeter Equation Approach to Neutral Excitations in Molecules with Numeric Atom-Centered Orbitals
• A many-body GW+BSE investigation of electronic and optical properties of C2N
• Reproducibility in $G_0{W}_0$ Calculations for Solids
• Quantitative Molecular Orbital Energies within a $G_0{W}_0$ Approximation
• Valley Zeeman effect and Landau levels in Two-Dimensional Transition Metal Dichalcogenides
• Valley-dependent Exciton Fine Structure and Autler-Townes Doublets from Berry Phases in Monolayer Molybdenum Diselenide
• Bright excitons with negative-mass electrons
• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• Phosphorene and Doped Monolayers Interfaced TiO${}_2$ with Type-II Band Alignments: Novel Excitonic Solar Cells
• All-electron periodic $G_0{W}_0$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks
• Satellite Band Structure in Silicon Caused by Electron-Plasmon Coupling
• Signatures of Dimensionality and Symmetry in Exciton Bandstructure: Consequences for Time-Evolution
• Accelerating $GW$-Based Energy Level Alignment Calculations for Molecule-Metal Interfaces Using a Substrate Screening Approach
• Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals
• Orbital symmetry and the optical response of single-layer monochalcogenides
• Low rank compression in the numerical solution of the nonequilibrium Dyson equation
• Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS${}_2$
• Strain-controlled fundamental gap and structure of bulk black phosphorus
• Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi${}_2$N${}_4$
• GPU-Acceleration of the ELPA2 Distributed Eigensolver for Dense Symmetric and Hermitian Eigenproblems
• GW100: A Slater Type Orbital Perspective
• Exfoliation energy, quasi-particle bandstructure, and excitonic properties of selenium and tellurium atomic chains
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings
• Exciton Energy Spectra in Two-Dimensional Graphene Derivatives
• Chemical Mapping of Excitons in Halide Double Perovskites
• Quantum phase transitions of tri-layer excitons in atomically thin heterostructures
• Spin-defect characteristics of single sulfur vacancies in monolayer ${\text{MoS}}_2$
• Spinorial formulation of the GW-BSE equations and spin properties of excitons in 2D Transition Metal Dichalcogenides
• Dielectric Screening by 2D Substrates
• Scalable Molecular GW Calculations: Valence and Core Spectra
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
• Dynamical Polarizability of Graphene with Spatial Dispersion
• Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride
• Origin of layer dependence in band structures of two-dimensional materials
• Frequency-dependent dielectric function of semiconductors with application to physisorption
• An Optimally-Tuned Starting Point for Single-Shot $GW$ Calculations of Solids
• Theory of excitonic polarons: From models to first-principles calculations
• SIMPLE code: optical properties with optimal basis functions
• Quasiparticle Levels at Large Interface Systems from Many-body Perturbation Theory: the XAF-GW method
• Improvements in the $GW$ and Bethe-Salpeter-equation calculations on phosphorene
• Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: a critical comparison
• Room-temperature stability of excitons and transverse-electric polarized deep-ultraviolet luminescence in atomically thin GaN quantum wells
• Optical and magneto-optical properties of ferromagnetic monolayer CrBr${}_3$: A first-principles $GW$ and $GW$ plus Bethe-Salpeter equation study
• Fully relativistic $GW$/Bethe-Salpeter calculations in BerkeleyGW: implementation, symmetries, benchmarking, and performance
• Multimodal Foundation Models for Material Property Prediction and Discovery
• Dark exciton-exciton annihilation in monolayer WSe${}_2$
• Many-Body Effects in the X-ray Absorption Spectra of Liquid Water
• A Density-Based Basis-Set Incompleteness Correction for GW Methods
• Phonon-Driven Selective Modulation of Exciton Oscillator Strengths in Anatase TiO2 Nanoparticles
• Quasiparticle band structures of bulk and few-layer PdSe2 from first-principles GW calculations
• Accelerating core-level $GW$ calculations by combining the contour deformation approach with the analytic continuation of $W$
• Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers
• Optical properties of periodic systems within the current-current response framework: pitfalls and remedies
• Ab initio theory of free-carrier absorption in semiconductors
• The CECAM Electronic Structure Library and the modular software development paradigm
• Moiré induced topology and flat bands in twisted bilayer WSe${}_2$: A first-principles study
• Resonant and Bound States of Charged Defects in Two-Dimensional Semiconductors
• Electronic and optical properties of doped TiO2 by many-body perturbation theory
• Complex time, shredded propagator method for large-scale GW calculations
• Exciton-Enhanced Spontaneous Parametric Down-Conversion in Two-Dimensional Crystals
• Imaginary time, shredded propagator method for large-scale GW calculations
• Exciton-Driven Renormalization of Quasiparticle Band Structure in Monolayer MoS2
• Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells
• Electronic and optical gap renormalization in carbon nanotubes near a metallic surface
• Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene
• Phonon-induced localization of excitons in molecular crystals from first principles
• Effect of propagator renormalization on the band gap of insulating solids
• Energy Level Alignment at Hybridized Organic-metal Interfaces: the Role of Many-electron Effects
• Effects of self-consistency and plasmon-pole models on GW calculations for closed-shell molecules
• Full versus quasi-particle self consistency in vertex corrected GW approaches
• Microscopic Mechanism of the Helix-to-Layer Transformation in Elemental Group VI Solids
• Strongly-bound excitons and trions in anisotropic 2D semiconductors
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• Quasiparticle energy bands and Fermi surfaces of monolayer NbSe${}_2$
• Band nesting and exciton spectrum in monolayer MoS${}_2$
• All-electron self-consistent GW in the Matsubara-time domain: implementation and benchmarks of semiconductors and insulators
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• Giant excitonic effects in bulk vacancy-ordered double perovskites
• Frequency dependence in GW made simple using a multi-pole approximation
• Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
• $h$-AlN-Mg(OH)${}_2$ vdW Bilayer Heterostructure: Tuning the excitonic characteristics
• Anisotropic Electron-Hole Excitation and Large Linear Dichroism in Two-Dimensional Ferromagnet CrSBr with In-Plane Magnetization
• Quasiparticle band structures, spontaneous polarization, and spin-splitting in noncentrosymmetric few-layer and bulk $\gamma$-GeSe
• New Mechanism for Strongly Bound Excitons in Gapless Two-Dimensional Structures
• A reduced basis approach for calculation of the Bethe-Salpeter excitation energies using low-rank tensor factorizations
• Phonon-assisted optical absorption of SiC polytypes from first principles
• Exciton enhanced nonlinear optical responses in monolayer h-BN and MoS2: Insight from first-principles exciton-state coupling formalism and calculations
• On the Possibility of Singlet Fission in Crystalline Quaterrylene
• A structure preserving Lanczos algorithm for computing the optical absorption spectrum
• Fast iterative solution of the Bethe-Salpeter eigenvalue problem using low-rank and QTT tensor approximation
• Optical conductivity renormalization of graphene on SrTiO${}_3$ due to resonant excitonic effects mediated by Ti 3\textit{d} orbitals
• Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
• Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid functionals
• Emergence of Rashba-/Dresselhaus Effects in Ruddlesden-Popper Halide Perovskites with Octahedral Rotations
• Impact of complex adatom-induced interactions on quantum spin Hall phases
• First Principles Calculation of Ballistic Current from Electron-Hole Interaction
• Simple eigenvalue-self-consistent $\bar{\Delta }G{W}_0$
• Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles $GW$
• Electron mobility of SnO2 from first principles
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Insights and challenges of applying the $GW$ method to transition metal oxides
• Fast optical absorption spectra calculations for periodic solid state systems
• Dispersion and lineshape of plasmon satellites in one, two and three dimensions
• Strong exciton regulation of Raman scattering in monolayer dichalcogenides
• Insulating titanium oxynitride for visible light photocatalysis
• Polarization dependence of double resonant Raman scattering band in bilayer graphene
• Gaussian-Based Quasiparticle Self-Consistent $GW$ for Periodic Systems
• Transport in electron-photon systems
• Numerical integration for ab initio many-electron self energy calculations within the GW approximation
• Efficient full frequency GW for metals using a multipole approach for the dielectric screening
• Tunable magneto-optical properties in MoS${}_2$ via defect-induced exciton transitions
• divERGe implements various Exact Renormalization Group examples
• Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Quasiparticle and Optical Properties of Carrier-Doped Monolayer MoTe${}_2$ from First Principles
• Quasiparticle Energies and Excitonic Effects of Chromium Trichloride: from Two Dimensions to Bulk
• Can $GW$ Handle Multireference Systems?
• Solving the Bethe-Salpeter Equation on a Subspace: Approximations and Consequences for Low-dimensional Materials
• Probabilistic forecast of nonlinear dynamical systems with uncertainty quantification
• Effects of quantum confinement on excited state properties of SrTiO${}_3$ from ab initio many-body perturbation theory
• Low Rank Approximation in $G_0{W}_0$ Approximation
• Large shift current via in-gap and charge-neutral exciton excitations in BN nanotubes and single BN layer
• Valley-Filling Instability and Critical Magnetic Field for Interaction-Enhanced Zeeman Response in Doped WSe${}_2$ Monolayers
• Giant exciton Mott density in anatase TiO2
• Bethe Salpeter Equation Spectra for Very Large Systems
• Excitonic properties of F-centers in $\alpha$-alumina from First Principles Calculation
• Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide
• Temperature-Dependent Full Spectrum Optical Responses of Semiconductors from First Principles
• Sumanene monolayer of pure carbon: a two-dimensional Kagome-analogy lattice with desirable band gap, ultrahigh carrier mobility and strong exciton binding energy
• IsoME: Streamlining High-Precision Eliashberg Calculations
• Combining Localized Orbital Scaling Correction and Bethe-Salpeter Equation for Accurate Excitation Energies
• Dynamical exciton condensates in biased electron-hole bilayers
• Isolated Flat Bands and Physics of Mixed Dimensions in a 2D Covalent Organic Framework
• Effect of dynamical screening in the Bethe-Salpeter framework: Excitons in crystalline naphthalene
• First-principles theory of electron-spin fluctuation coupling and superconducting instabilities in iron selenide
• Efficient On-the-Fly Interpolation Technique for Bethe-Salpeter Calculations of Optical Spectra
• Remarkable band gap renormalization via dimensionality of the layered material C3B
• Spin-dependent Tunneling Barriers in CoPc/VSe2 from Many-Body Interactions
• Density functional descriptions of interfacial electronic structure
• Periodic Coupled-Cluster Green's Function for Photoemission Spectra of Realistic Solids
• Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence
• Efficient Full-frequency GW Calculations using a Lanczos Method
• Nuclear quantum effects on the quasiparticle properties of the chloride anion aqueous solution within the GW approximation
• Singlet Fission in Chiral Carbon Nanotubes: Density Functional Theory Based Computation
• Dielectric embedding GW for weakly coupled molecule-metal interfaces
• Formation of normal surface plasmon modes in small sodium nanoparticles
• Effect of spin fluctuations on quasiparticle excitations: first-principles theory and application to sodium and lithium
• Phonon-assisted Auger-Meitner Recombination in Silicon from First Principles
• Band alignment and interlayer hybridisation in transition metal dichalcogenide/hexagonal boron nitride heterostructures
• Surface Effects on Anisotropic Photoluminescence in One-Dimensional Organic Metal Halide Hybrids
• Optically controlled single-valley exciton doublet states with tunable internal spin structures and spin magnetization generation
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• Scalable GW software for quasiparticle properties using OpenAtom
• Many-body effects on the electronic and optical properties of strained semiconducting carbon nanotubes
• Weak Coupling Theory of Magic-Angle Twisted Bilayer Graphene
• Intermolecular Coupling and Superconductivity in Chevrel Phase Compounds
• Quasiparticle and Excitonic Structures of Few-layer and Bulk GaSe: Interlayer Coupling, Self-energy, and Electron-hole Interaction
• Optimized Attenuated Interaction: Enabling Stochastic Bethe-Salpeter Spectra for Large Systems
• Decomposing imaginary time Feynman diagrams using separable basis functions: Anderson impurity model strong coupling expansion
• Anomalous Anisotropic Exciton Temperature Dependence in Rutile TiO2
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Comparative Study of Covalent and van der Waals CdS Quantum Dot Assemblies from Many-Body Perturbation Theory
• Exchange-Driven Intermixing of Bulk and Topological Surface State by Chiral Excitons in Bi2Se3
• Enhanced Many-Electron Effects on Excited States of Gated Bilayer Graphene
• Alternative structure of TiO2 with higher energy valence band edge
• Reduced absorption due to defect-localized interlayer excitons in transition metal dichalcogenide-graphene heterostructures
• Ab Initio Many-Body Perturbation Theory Calculations of the Electronic and Optical Properties of Cyclometalated Ir(III) Complexes
• Phonon screening of excitons in atomically thin semiconductors
• Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
• Study of volume and surface plasmons in small silicon-hydrogen nanoclusters by GW method
• Exciton Shift Currents: DC Conduction with Sub-bandgap Photo Excitations
• GPU-Accelerated Solution of the Bethe-Salpeter Equation for Large and Heterogeneous Systems
• Anisotropy of the Optical Properties of Pentacene:Black Phosphorus Interfaces
• Many-body perturbation theory vs. density functional theory: A systematic benchmark for band gaps of solids
• Layer-dependent Quasiparticle Electronic Structure of the P3HT:PCBM Interface from A First-Principles Substrate Screening $GW$ Approach
• Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization
• Localized Excitons in Defective Monolayer Germanium Selenide
• Phonon-mediated exciton relaxation in two-dimensional semiconductors: selection rules and relaxation pathways
• Optical absorption spectroscopy probes water wire and its ordering in a hydrogen-bond network
• Electron correlations and silicon nanocluster energetics
• Length-gauge optical matrix elements in WIEN2k
• Band alignment of monolayer CaP${}_3$, CaAs${}_3$, BaAs${}_3$ and the role of $p$-$d$ orbital interactions in the formation of conduction band minima
• Accurate determination of the valence band edge in hard x-ray photoemission spectra using GW theory
• Transferability of self-energy correction in tight-binding basis constructed from first principles
• Valley-polarization and stable triplet exciton formation in 2D lateral heterostrcuture of hBN-kagome and graphene
• Nonmonotonic band gap evolution in bent phosphorene nanosheets
• Computational and Experimental Investigation of Chiral and Achiral 2D Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties
• Exploring the Impact of Ions on Oxygen K-Edge X-ray Absorption Spectroscopy in NaCl Solution using the GW-Bethe-Salpeter-Equation Approach
• Wigner-Seitz truncated TDDFT approach for the calculation of exciton binding energies in solids
• The exciton-polariton properties of hexagonal BN based microcavity and their potential applications in BEC and superconductivity
• Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
• Non-Hermitian theory of valley excitons in two-dimensional semiconductors
• Shifting sands of hardware and software in exascale quantum mechanical simulations
• Quasiparticle Electronic Structure of Two-Dimensional Heterotriangulene-Based Covalent Organic Frameworks Adsorbed on Au(111)
• Photo-Physical Characteristics of Boron Vacancy-Derived Defect Centers in Hexagonal Boron Nitride
• How to choose efficiently the size of the Bethe-Salpeter Equation Hamiltonian for accurate exciton calculations on supercells
• A many-body perturbation theory approach to energy band alignment at the crystalline tetracene-silicon interface
• Tuning color centers at a twisted interface
• CateCom: a practical data-centric approach to categorization of computational models
• Plasmon-polariton modes in fullerenes
• Tunable electronic energy level alignment and exciton diversity in organic-inorganic van der Waals heterostructures
• Stacking up electron-rich and electron-deficient monolayers to achieve extraordinary mid- to far-infrared excitonic absorption: Interlayer excitons in the C3B/C3N bilayer
• Ab initio Description of Optoelectronic Properties at Defective Interfaces in Solar Cells
• Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials
• Dimensionality-Dependent Exciton Dispersion in a Single-Band Mott Insulator
• Promising photovoltaic efficiency of a layered silicon oxide crystal Si${}_3$O
• Ultrasensitive Tunability of the Direct Bandgap of Two-dimensional InSe Flakes via Strain Engineering
• Accelerating Optical Absorption Spectra and Exciton Energy Computation for Nanosystems via Interpolative Separable Density Fitting
• Correspondence between quasiparticle dissipation and quantum information decay in open quantum systems
• Stochastic GW calculations for molecules
• Signatures of valley drift in the diversified band dispersions of bright, gray, and dark excitons in MoS2 monolayers under uni-axial strains
• Computing the density of states for optical spectra by low-rank and QTT tensor approximation
• Advancing Quantum Many-Body GW Calculations on Exascale Supercomputing Platforms
• Designable exciton mixing through layer alignment in WS${}_2$-graphene heterostructures
• A functional renormalization group approach to electronic structure calculations for systems without translational symmetry
• Room-temperature vacuum Rabi splitting with active control in two-dimensional atomic crystals
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• CleaRIXS: A Fast and Accurate First-Principles Method for Simulation and Analysis of Resonant Inelastic X-ray Scattering
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• First-Principles Analysis of Chirality-Induced Spin Selectivity at Molecule-Metal Interfaces in Photoemission
• Efficient $GW$ band structure calculations using Gaussian basis functions and application to atomically thin transition-metal dichalcogenides
• Phonon-assisted photoluminescence of bilayer MoS${}_2$ from first principles
• Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
• Defect-Mediated Phase Engineering of 2D Ag at the Graphene/SiC Interface
• Observing the spatial and temporal evolution of exciton wave functions
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Electron correlation in semiconductors and insulators via symbolic regression
• Ab initio Approach to Collective Excitations in Excitonic Insulators
• Solvers for the Hermitian and the pseudo-Hermitian Bethe-Salpeter equation in the Yambo code: Implementation and Performance
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Magnetically tuned topological phase in graphene nanoribbon heterojunctions
• Computation of the expectation value of the spin operator ${\hat{S}}^2$ for the Spin-Flip Bethe-Salpeter Equation
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• Exploring the Influence of Dynamic Disorder on Transport Gap in Solid Pentacene
• Formation energy of intrinsic defects in silicon from the Galitskii-Migdal formula
• Going Beyond the Cumulant Approximation: Power Series Correction to Single Particle Green's Function in Holstein System
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems
• Combined sub-sampling and analytical integration for efficient large-scale $GW$ calculations for 2D systems
• Excited-state band structure mapping
• Layer-Resolved Many-Electron Interactions in Delafossite PdCoO2 from Standing-Wave Photoemission Spectroscopy
• Generalized first-principles method to study near-field heat transfer mediated by Coulomb interaction
• Strain-induced exciton mobility in layered WS2 from first principles
• Symmetries in zero and finite center-of-mass momenta excitons