Standout Papers
Citation Impact
Citing Papers
Accurate electronic band gap of pure and functionalized graphane from GW calculations
2009
Dynamic optical response of solids following 1-fs-scale photoinjection
2023 StandoutNatureNobel
Dynamical effects in electron spectroscopy
2015
Electron-Phonon Renormalization of the Direct Band Gap of Diamond
2010
Phase-change materials for rewriteable data storage
2007 Standout
Time-Resolved Fluorescence of Carbon Nanotubes and Its Implication for Radiative Lifetimes
2004 StandoutNobel
Anatase TiO2 single crystals with a large percentage of reactive facets
2008 StandoutNature
A topological Dirac insulator in a quantum spin Hall phase
2008 StandoutNature
Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions
2008
Quantum and Thermal Fluctuation Effects on the Photoabsorption Spectra of Clusters
2004
The calculations of excited-state properties with Time-Dependent Density Functional Theory
2012 Standout
First-Principles Optical Spectra forF
2012
Phonon-Assisted Optical Absorption in Silicon from First Principles
2012
Adiabatic-Connection Fluctuation-Dissipation Density-Functional Theory Based on Range Separation
2009
First-Principles Study of the Switching Mechanism of [2]Catenane Molecular Electronic Devices
2005
Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
2014
Localized and Itinerant States in Lanthanide Oxides United byG W @ LDA + U
2009
Optical and Loss Spectra of Carbon Nanotubes: Depolarization Effects and Intertube Interactions
2003
Accurate Quasiparticle Spectra from Self-ConsistentGWCalculations with Vertex Corrections
2007
Density functional theory for transition metals and transition metal chemistry
2009
Unified theory of electron–phonon renormalization and phonon-assisted optical absorption
2014
Stochastic Approach to Phonon-Assisted Optical Absorption
2015
Density of States and Zero Landau Level Probed through Capacitance of Graphene
2010 StandoutNobel
Excitons in Carbon Nanotubes: AnAb InitioSymmetry-Based Approach
2004
Quantum computers
2010 StandoutNature
Excitonic Effects on the Optical Response of Graphene and Bilayer Graphene
2009
Ab InitioFinite-Temperature Excitons
2008
Quasiparticle Self-ConsistentG W
2006
Atomically precise bottom-up fabrication of graphene nanoribbons
2010 StandoutNature
Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene
2011
Strong Charge-Transfer Excitonic Effects and the Bose-Einstein Exciton Condensate in Graphane
2010
Many-Body Perturbation Theory Using the Density-Functional Concept: Beyond theG W
2005
Orbital Localization, Charge Transfer, and Band Gaps in Semilocal Density-Functional Theory
2013
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
2008
Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in theG W
2013
Screened hybrid density functionals for solid-state chemistry and physics
2008
Band Structures of Plasmonic Polarons
2015
Pushing the frontiers of density functionals by solving the fractional electron problem
2021 StandoutScienceNobel
SALMON: Scalable Ab-initio Light–Matter simulator for Optics and Nanoscience
2018
2D materials and van der Waals heterostructures
2016 StandoutScienceNobel
Effect of self-consistency on quasiparticles in solids
2006
2014
HLE16: A Local Kohn–Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies
2016
Optical Spectroscopy of Individual Single-Walled Carbon Nanotubes of Defined Chiral Structure
2006 StandoutScienceNobel
First-principles calculations for point defects in solids
2014 Standout
Verification of first-principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between ABINIT and QE/Yambo
2013
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
2007 Standout
Optical forces between metallic particles
2005 StandoutNobel
Excitons and Optical Properties ofα
2000
Electronic Structure and Stability of Semiconducting Graphene Nanoribbons
2006
Ab initiocalculation of excitons in ZnO
2006
Visible-Light Photocatalysis in Nitrogen-Doped Titanium Oxides
2001 StandoutScience
Raman Scattering in C60 fullerenes and fullerides
1994
Ab initiocalculations of excitons in AlN and Elliott’s model
2006
FHI-gap: A code based on the all-electron augmented plane wave method
2012
Epitaxial BiFeO 3 Multiferroic Thin Film Heterostructures
2003 StandoutScience
Molecular Dynamics Simulation of Amphiphilic Bistable [2]Rotaxane Langmuir Monolayers at the Air/Water Interface
2005 StandoutNobel
Excited state nuclear forces from the Tamm–Dancoff approximation to time-dependent density functional theory within the plane wave basis set framework
2003
Nanobeam Mechanics: Elasticity, Strength, and Toughness of Nanorods and Nanotubes
1997 StandoutScience
Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications
2012 Standout
On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands
2016
Attosecond physics
2009 StandoutNobel
Graphene Photonics, Plasmonics, and Broadband Optoelectronic Devices
2012 Standout
Projector augmented-wave method
1994 Standout
Electron-phonon interactions from first principles
2017 Standout
Electron–phonon interaction in tetrahedral semiconductors
2004
Zero-point-motion effects on the structure ofC 60
1992
First-principles approach to the electron-phonon interaction
2004
Challenges for Density Functional Theory
2011 Standout
Wannier interpolation of the electron-phonon matrix elements in polar semiconductors: Polar-optical coupling in GaAs
2015
Raman spectroscopy in graphene
2009 Standout
Resolution of the Band Gap Prediction Problem for Materials Design
2016
Structural rigidity and low frequency vibrational modes of long carbon tubules
1993
Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
1996 Standout
Impact of the electron-electron correlation on phonon dispersion: Failure of LDA and GGA DFT functionals in graphene and graphite
2008
Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN
2014
Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator
2012
Modeling final-state interaction effects in inelastic X-ray scattering from solids: resonant and non-resonant
2001
Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation
2014
The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
2008
Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential
2008
Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects
2006
Improved ground-state electronic structure and optical dielectric constants with a semilocal exchange functional
2015
Spatial Control of Multiphoton Electron Excitations in InAs Nanowires by Varying Crystal Phase and Light Polarization
2017 StandoutNobel
Effect of spatial nonlocality on the density functional band gap
2006
Phononic self-energy effects and superconductivity in CaC6
2012
TIME-DEPENDENT DENSITY FUNCTIONAL THEORY
2004
Temperature dependence of the electronic structure of semiconductors and insulators
2015
High-resolution photoemission mapping of the three-dimensional band structure of Bi(111)
2004
Nanoscale Atoms in Solid-State Chemistry
2013 StandoutScienceNobel
WIEN2k: An APW+lo program for calculating the properties of solids
2020 Standout
Band structure and optical transitions in atomic layers of hexagonal gallium chalcogenides
2013
Nonequilibrium optical properties in semiconductors from first principles: A combined theoretical and experimental study of bulk silicon
2016
The Optical Resonances in Carbon Nanotubes Arise from Excitons
2005 StandoutScienceNobel
The energy as a functional of the charge density and the charge-density susceptibility: A simple, exact, nonlocal expression for the electronic energy of a molecule
2002
Ab initio molecular simulations with numeric atom-centered orbitals
2009 Standout
Electronic structure of solids with WIEN2k
2010
Electrons and phonons in single layers of hexagonal indium chalcogenides fromab initiocalculations
2014
Role of electron-phonon interactions versus electron-electron interactions in the broadening mechanism of the electron and hole linewidths in bulk Be
2005
Electronic structure basic theory and practical methods
2004
Electron Injection from Copper Diimine Sensitizers into TiO2: Structural Effects and Their Implications for Solar Energy Conversion Devices
2015 StandoutNobel
Signatures of Short-Range Many-Body Effects in the Dielectric Function of Silicon for Finite Momentum Transfer
2006
Ab initiotheory of superconductivity in a magnetic field. I. Spin density functional theory for superconductors and Eliashberg equations
2015
Chemically Derived, Ultrasmooth Graphene Nanoribbon Semiconductors
2008 StandoutScience
First-principles computation of material properties: the ABINIT software project
2002 Standout
Electronic and optical properties of anataseTiO 2
2000
Ab initiocalculation ofε 2 ( ω ) CaF 2
1999
Approximations to the exact exchange potential: KLI versus semilocal
2016
Optical Absorption of Insulators and the Electron-Hole Interaction: AnAb InitioCalculation
1998
A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
2010 Standout
Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite
1995
Ab InitioCalculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening
1999
Ab initioperspective on the Mollwo-Ivey relation forF
2015
Electronic and optical properties of group IV two‐dimensional materials
2010
Nonresonant inelastic x-ray scattering study of cubic boron nitride
2001 StandoutNobel
Excitation spectrum of point defects in semiconductors studied by time-dependent density functional theory
2012
Accurate treatment of solids with the HSE screened hybrid
2010
Electron-hole excitations and optical spectra from first principles
2000 Standout
Single Molecule Raman Spectroscopy at the Junctions of Large Ag Nanocrystals
2003 StandoutNobel
TD-DFT benchmarks: A review
2013
Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
1997 Standout
Optical Transitions in Metallic Single-Walled Carbon Nanotubes
2005
Implementation and performance of the frequency-dependentG W
2006
Graphene, related two-dimensional crystals, and hybrid systems for energy conversion and storage
2015 StandoutScience
Realistic Cluster Modeling of Electron Transport and Trapping in Solvated TiO2 Nanoparticles
2012 StandoutNobel
Electron-Hole Excitations in Semiconductors and Insulators
1998
Influence of out-of-plane response on optical properties of two-dimensional materials: First principles approach
2016
Zero point motion effect on the electronic properties of diamond, trans-polyacetylene and polyethylene
2012
Understanding theL 2 , 3 3 d
2010
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
2012
Ab initiocalculations of excitons in GaN
2005
Density functional study of stoichiometric and O-rich titanium oxygen clusters
2000
Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials
2013 Standout
VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code
2021 Standout
Theory of Li in ZnO: A limitation for Li-basedp
2005
yambo: An ab initio tool for excited state calculations
2009
Orbital-dependent density functionals: Theory and applications
2008
Optical dielectric functions of wurtzite III-V semiconductors
2012
Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation
2019
Exploring approximations to theG W
2015
Quantum Mechanical Continuum Solvation Models
2005 Standout
The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals
2018
Time-dependent screening of a positive charge distribution in metals: Excitons on an ultrashort time scale
2000
Chaotic Dirac Billiard in Graphene Quantum Dots
2008 StandoutScienceNobel
Optical properties of two-dimensional honeycomb crystals graphene, silicene, germanene, and tinene from first principles
2014
Theoretical Insight into Gate-Opening Adsorption Mechanism and Sigmoidal Adsorption Isotherm into Porous Coordination Polymer
2018 StandoutNobel
Revisiting the G W d f
2018
Isotope effects on the optical spectra of semiconductors
2005
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
1996 Standout
Quasiparticle band structure based on a generalized Kohn-Sham scheme
2007
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks
2015
Cumulant expansion for phonon contributions to the electron spectral function
2014
2016
High-efficiency solution-processed perovskite solar cells with millimeter-scale grains
2015 StandoutScience
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
2007 Standout
Exact Coulomb cutoff technique for supercell calculations
2006
Theory of optical absorption in diamond, Si, Ge, and GaAs
1998
Finite-temperature characterization of ferrocene from first-principles molecular dynamics simulations
1994
Electron-phonon coupling in the C60 G W
2011
Koopmans’ condition for density-functional theory
2010
Issues in first-principles calculations for defects in semiconductors and oxides
2009
Self-consistent mean-field models for nuclear structure
2003 Standout
Dielectric properties and excitons for extended systems from hybrid functionals
2008
The electronic properties of graphene
2009 StandoutNobel
How Close Are the Slater and Becke–Roussel Potentials in Solids?
2015
Ab‐initio theory of semiconductor band structures: New developments and progress
2009
Determining the optimum thickness for high harmonic generation from nanoscale thin films: An ab initio computational study
2021
Works of Giovanni Onida being referenced
Excitonic Effects in Solids Described by Time-Dependent Density-Functional Theory
2002
Optical properties of BN in cubic and layered hexagonal phases
2001
Vibrational Spectrum of C 60 : a Bond-Charge Model Calculation
1992
Nonlocal density scheme for electronic-structure calculations
1999
State mixing for quasiparticles at surfaces: NonperturbativeGWapproximation
1999
Dynamical response function in sodium studied by inelastic x-ray scattering spectroscopy
2011
All-Electron versus Pseudopotential Calculation of Optical Properties: The Case of GaAs
2001
Ab initio calculation of the quasiparticle spectrum and excitonic effects inLi 2
1997
Multiphotonk
2014
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstG W
2015
Ab InitioCalculation of Excitonic Effects in the Optical Spectra of Semiconductors
1998
Excitonic Effects in the Optical Properties
1998
Plane-wave DFT-LDA calculation of the electronic structure and absorption spectrum of copper
2001
Bulk and surface dynamics of graphite with the bond charge model
1993
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
2004
Dynamical response function in sodium and aluminum from time-dependent density-functional theory
2011
Optical response and ultrafast carrier dynamics of the silicene-silver interface
2015
Double excitations in correlated systems: A many–body approach
2011
Optical properties of real surfaces: Local-field effects at oxidizedSi ( 100 ) ( 2 × 2 )
2007
Elimination of unoccupied-state summations inab initioself-energy calculations for large supercells
1997
First-principles calculation of the plasmon resonance and of the reflectance spectrum of silver in theGW
2002
Ab InitioCalculations of the Quasiparticle and Absorption Spectra of Clusters: The Sodium Tetramer
1995
Ab initio molecular dynamics of C70. Intramolecular vibrations and zero-point motion effects
1994
Surface phonons in layered crystals: theoretical aspects
1994
Electronic excitations: density-functional versus many-body Green’s-function approaches
2002 Standout
Analytical expressions for the local-field factorG ( q ) K xc ( r )
1998
Exchange and correlation effects beyond the LDA on the dielectric function of silicon
1999
Quasiparticle Electronic Structure of Copper in theGW
2001
Vibrational Spectrum of C 60 : A Bond-Charge Model Calculation
1992
Ab InitioCalculation of Self-Energy Effects on Optical Properties of GaAs(110)
1998
Double excitations in finite systems
2009
Many-body effects on one-electron energies and wave functions in low-dimensional systems
2001
Quasiparticle band-structure effects on thedhole lifetimes of copper within theGWapproximation
2002