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Band structure tunability in MoS2 under interlayer compression: A DFT and GW study
C. Espejo et al.
PHYSICAL REVIEW B (2013)
Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
Hongliang Shi et al.
PHYSICAL REVIEW B (2013)
Dynamical screening in correlated metals: Spectral properties of SrVO3 in the GW approximation and beyond
Matteo Gatti et al.
PHYSICAL REVIEW B (2013)
Precise response functions in all-electron methods: Generalization to nonspherical perturbations and application to NiO
Markus Betzinger et al.
PHYSICAL REVIEW B (2013)
Electronic structure of SrVO3 within GW plus DMFT
R. Sakuma et al.
PHYSICAL REVIEW B (2013)
HOMO band dispersion of crystalline rubrene: Effects of self-energy corrections within the GW approximation
Susumu Yanagisawa et al.
PHYSICAL REVIEW B (2013)
Electronic structure of boron nitride sheets doped with carbon from first-principles calculations
Natalia Berseneva et al.
PHYSICAL REVIEW B (2013)
Quasiparticle GW calculations for solids, molecules, and two-dimensional materials
Falco Huser et al.
PHYSICAL REVIEW B (2013)
Quasiparticle band gap in the topological insulator Bi2Te3
I. A. Nechaev et al.
PHYSICAL REVIEW B (2013)
Electronic and optical properties of fluorinated graphene: A many-body perturbation theory study
Wei Wei et al.
PHYSICAL REVIEW B (2013)
Spin-orbit coupling in quasiparticle studies of topological insulators
Irene Aguilera et al.
PHYSICAL REVIEW B (2013)
Hybrid density functional theory meets quasiparticle calculations: A consistent electronic structure approach
Viktor Atalla et al.
PHYSICAL REVIEW B (2013)
GW study of topological insulators Bi2Se3, Bi2Te3, and Sb2Te3: Beyond the perturbative one-shot approach
Irene Aguilera et al.
PHYSICAL REVIEW B (2013)
Role of the plasmon-pole model in the GW approximation
Paul Larson et al.
PHYSICAL REVIEW B (2013)
How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS2
Falco Huser et al.
PHYSICAL REVIEW B (2013)
Gap renormalization of molecular crystals from density-functional theory
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW B (2013)
GW calculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods
T. Anh Pham et al.
PHYSICAL REVIEW B (2013)
Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves
Henry Lambert et al.
PHYSICAL REVIEW B (2013)
Self-consistent GW: All-electron implementation with localized basis functions
Fabio Caruso et al.
PHYSICAL REVIEW B (2013)
Strong many-body effects in silicene-based structures
Wei Wei et al.
PHYSICAL REVIEW B (2013)
Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2
Alejandro Molina-Sanchez et al.
PHYSICAL REVIEW B (2013)
Optical Spectrum of MoS2: Many-Body Effects and Diversity of Exciton States
Diana Y. Qiu et al.
PHYSICAL REVIEW LETTERS (2013)
Piecewise Linearity of Approximate Density Functionals Revisited: Implications for Frontier Orbital Energies
Eli Kraisler et al.
PHYSICAL REVIEW LETTERS (2013)
Strong Renormalization of the Electronic Band Gap due to Lattice Polarization in the GW Formalism
Silvana Botti et al.
PHYSICAL REVIEW LETTERS (2013)
Physical Origin of Satellites in Photoemission of Doped Graphene: An Ab Initio GW Plus Cumulant Study
Johannes Lischner et al.
PHYSICAL REVIEW LETTERS (2013)
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
Fabio Caruso et al.
PHYSICAL REVIEW LETTERS (2013)
The interpretation of XPS spectra: Insights into materials properties
Paul S. Bagus et al.
SURFACE SCIENCE REPORTS (2013)
Identification and design principles of low hole effective mass p-type transparent conducting oxides
Geoffroy Hautier et al.
NATURE COMMUNICATIONS (2013)
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry
Joseph Vincent Ortiz
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)
Strain effects and band parameters in MgO, ZnO, and CdO
Qimin Yan et al.
APPLIED PHYSICS LETTERS (2012)
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
Jack Deslippe et al.
COMPUTER PHYSICS COMMUNICATIONS (2012)
Combined GW and dynamical mean-field theory: Dynamical screening effects in transition metal oxides
Jan M. Tomczak et al.
EPL (2012)
Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems
H. Huebener et al.
EUROPEAN PHYSICAL JOURNAL B (2012)
Effects of plasmon pole models on the G0W0 electronic structure of various oxides
A. Miglio et al.
EUROPEAN PHYSICAL JOURNAL B (2012)
Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies
Fabien Bruneval
JOURNAL OF CHEMICAL PHYSICS (2012)
Tuning the indirect-direct band gap transition of SiC, GeC and SnC monolayer in a graphene-like honeycomb structure by strain engineering: a quasiparticle GW study
Tie-Yu Lu et al.
JOURNAL OF MATERIALS CHEMISTRY (2012)
Many-electron effects on optical absorption spectra of strained graphene
Yufeng Liang et al.
JOURNAL OF MATERIALS RESEARCH (2012)
Random-phase approximation and its applications in computational chemistry and materials science
Xinguo Ren et al.
JOURNAL OF MATERIALS SCIENCE (2012)
Hybrid functionals and GW approximation in the FLAPW method
Christoph Friedrich et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2012)
Semiconducting allotrope of graphene
Jawad Nisar et al.
NANOTECHNOLOGY (2012)
Approximations for many-body Green's functions: insights from the fundamental equations
Giovanna Lani et al.
NEW JOURNAL OF PHYSICS (2012)
Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
Xinguo Ren et al.
NEW JOURNAL OF PHYSICS (2012)
Image-charge-induced localization of molecular orbitals at metal-molecule interfaces: Self-consistent GW calculations
M. Strange et al.
PHYSICAL REVIEW B (2012)
Self-energy and spectral function of Ce within the GW approximation
R. Sakuma et al.
PHYSICAL REVIEW B (2012)
Electronic structure of Pu and Am metals by self-consistent relativistic GW method
Andrey Kutepov et al.
PHYSICAL REVIEW B (2012)
Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets
Hannes Huebener et al.
PHYSICAL REVIEW B (2012)
Electronic properties of lanthanide oxides from the GW perspective
Hong Jiang et al.
PHYSICAL REVIEW B (2012)
Assessment of the performance of tuned range-separated hybrid density functionals in predicting accurate quasiparticle spectra
Thomas Koerzdoerfer et al.
PHYSICAL REVIEW B (2012)
GW and beyond approaches to quasiparticle properties in metals
Marco Cazzaniga
PHYSICAL REVIEW B (2012)
Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu2O
Leah Y. Isseroff et al.
PHYSICAL REVIEW B (2012)
Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
Peter Puschnig et al.
PHYSICAL REVIEW B (2012)
Spectroscopy of positively and negatively buckled domains on Si(111)-2x1
K. Loeser et al.
PHYSICAL REVIEW B (2012)
Benchmark of GW methods for azabenzenes
Noa Marom et al.
PHYSICAL REVIEW B (2012)
Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
Markus Betzinger et al.
PHYSICAL REVIEW B (2012)
Many-body Green's function study of coumarins for dye-sensitized solar cells
Carina Faber et al.
PHYSICAL REVIEW B (2012)
Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory
Dominika Zgid et al.
PHYSICAL REVIEW B (2012)
Strategy for finding a reliable starting point for G0W0 demonstrated for molecules
Thomas Koerzdoerfer et al.
PHYSICAL REVIEW B (2012)
Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory
Huy-Viet Nguyen et al.
PHYSICAL REVIEW B (2012)
Effects of confinement and environment on the electronic structure and exciton binding energy of MoS2 from first principles
Hannu-Pekka Komsa et al.
PHYSICAL REVIEW B (2012)
Beyond the GW approximation: Combining correlation channels
Pina Romaniello et al.
PHYSICAL REVIEW B (2012)
Unified description of ground and excited states of finite systems: The self-consistent GW approach
F. Caruso et al.
PHYSICAL REVIEW B (2012)
Band structure of gold from many-body perturbation theory
T. Rangel et al.
PHYSICAL REVIEW B (2012)
Quasiparticle and optical spectroscopy of the organic semiconductors pentacene and PTCDA from first principles
Sahar Sharifzadeh et al.
PHYSICAL REVIEW B (2012)
Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
Ashwin Ramasubramaniam
PHYSICAL REVIEW B (2012)
Quasiparticle band structure calculation of monolayer, bilayer, and bulk MoS2
Tawinan Cheiwchanchamnangij et al.
PHYSICAL REVIEW B (2012)
First-Principles Calculations of Quasiparticle Excitations of Open-Shell Condensed Matter Systems
Johannes Lischner et al.
PHYSICAL REVIEW LETTERS (2012)
Quantitative Analysis of Valence Photoemission Spectra and Quasiparticle Excitations at Chromophore-Semiconductor Interfaces
Christopher E. Patrick et al.
PHYSICAL REVIEW LETTERS (2012)
Quasiparticle Spectra from a Nonempirical Optimally Tuned Range-Separated Hybrid Density Functional
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW LETTERS (2012)
Density-Functional Theory for f-Electron Systems: The α-γ Phase Transition in Cerium
Marco Casadei et al.
PHYSICAL REVIEW LETTERS (2012)
First-Principles Optical Spectra for F Centers in MgO
Patrick Rinke et al.
PHYSICAL REVIEW LETTERS (2012)
Optoelectronic Properties in Monolayers of Hybridized Graphene and Hexagonal Boron Nitride
Marco Bernardi et al.
PHYSICAL REVIEW LETTERS (2012)
Semimetallic dense hydrogen above 260 GPa
Sebastien Lebegue et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
Electron correlation methods based on the random phase approximation
Henk Eshuis et al.
THEORETICAL CHEMISTRY ACCOUNTS (2012)
An O(N3) implementation of Hedin's GW approximation for molecules
D. Foerster et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Calculation of angle-resolved photo emission spectra within the one-step model of photo emission-Recent developments
J. Minar et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2011)
He I Ultraviolet Photoelectron Spectroscopy of Benzene and Pyridine in Supersonic Molecular Beams Using Photoelectron Imaging
Suet-Yi Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Effect of Molecular Packing on Corannulene-Based Materials Electroluminescence
Laura Zoppi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Testing variations of the GW approximation on strongly correlated transition metal oxides: hematite (alpha-Fe2O3) as a benchmark
Peilin Liao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Excitons at the (001) surface of anatase: Spatial behavior and optical signatures
Giacomo Giorgi et al.
PHYSICAL REVIEW B (2011)
Electronic structure of copper phthalocyanine from G0W0 calculations
Noa Marom et al.
PHYSICAL REVIEW B (2011)
Electronic structure of EuN: Growth, spectroscopy, and theory
J. H. Richter et al.
PHYSICAL REVIEW B (2011)
Band structure parameters of wurtzite and zinc-blende GaAs under strain in the GW approximation
Tawinan Cheiwchanchamnangij et al.
PHYSICAL REVIEW B (2011)
G0W0 band gap of ZnO: Effects of plasmon-pole models
M. Stankovski et al.
PHYSICAL REVIEW B (2011)
First-principles study of the band structure and optical absorption of CuGaS2
Irene Aguilera et al.
PHYSICAL REVIEW B (2011)
Electronic energy level alignment at metal-molecule interfaces with a GW approach
Isaac Tamblyn et al.
PHYSICAL REVIEW B (2011)
Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions
M. Strange et al.
PHYSICAL REVIEW B (2011)
Photoelectron properties of DNA and RNA bases from many-body perturbation theory
Xiaofeng Qian et al.
PHYSICAL REVIEW B (2011)
Tin dioxide from first principles: Quasiparticle electronic states and optical properties
A. Schleife et al.
PHYSICAL REVIEW B (2011)
First-principles GW calculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications
X. Blase et al.
PHYSICAL REVIEW B (2011)
All-electron GW methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules
San-Huang Ke
PHYSICAL REVIEW B (2011)
First-principles GW calculations for DNA and RNA nucleobases
Carina Faber et al.
PHYSICAL REVIEW B (2011)
GW calculations including spin-orbit coupling: Application to Hg chalcogenides
R. Sakuma et al.
PHYSICAL REVIEW B (2011)
Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
Christoph Friedrich et al.
PHYSICAL REVIEW B (2011)
Effect of the Quantum Zero-Point Atomic Motion on the Optical and Electronic Properties of Diamond and Trans-Polyacetylene
Elena Cannuccia et al.
PHYSICAL REVIEW LETTERS (2011)
Valence Electron Photoemission Spectrum of Semiconductors: Ab Initio Description of Multiple Satellites
Matteo Guzzo et al.
PHYSICAL REVIEW LETTERS (2011)
Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia
Manish Jain et al.
PHYSICAL REVIEW LETTERS (2011)
Many-body interactions in quasi-freestanding graphene
David A. Siegel et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Band parameters and strain effects in ZnO and group-III nitrides
Qimin Yan et al.
SEMICONDUCTOR SCIENCE AND TECHNOLOGY (2011)
Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions
Mikkel Strange et al.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY (2011)
Modeling the Excited States of Biological Chromophores within Many-Body Green's Function Theory
Yuchen Ma et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J. Enkovaara et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Random phase approximation correlation energies with exact Kohn-Sham exchange
Andreas Hesselmann et al.
MOLECULAR PHYSICS (2010)
Embedded ribbons of graphene allotropes: an extended defect perspective
David J. Appelhans et al.
NEW JOURNAL OF PHYSICS (2010)
Two-dimensional carbon semiconductor: Density functional theory calculations
David J. Appelhans et al.
PHYSICAL REVIEW B (2010)
Quasiparticle calculations of the electronic properties of ZrO2 and HfO2 polymorphs and their interface with Si
Myrta Gruning et al.
PHYSICAL REVIEW B (2010)
Cluster size dependence of double ionization energy spectra of spin-polarized aluminum and sodium clusters: All-electron spin-polarized GW plus T-matrix method
Yoshifumi Noguchi et al.
PHYSICAL REVIEW B (2010)
Electronic structure and metalization of a silane-hydrogen system under high pressure investigated using density functional and GW calculations
M. Ramzan et al.
PHYSICAL REVIEW B (2010)
Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
Hong Jiang et al.
PHYSICAL REVIEW B (2010)
Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses
A. Svane et al.
PHYSICAL REVIEW B (2010)
Theoretical analysis of the chemical bonding and electronic structure of graphene interacting with Group IA and Group VIIA elements
M. Klintenberg et al.
PHYSICAL REVIEW B (2010)
Quasiparticle band structures and lifetimes in noble metals using Gaussian orbital basis sets
Zhijun Yi et al.
PHYSICAL REVIEW B (2010)
GW quasiparticle spectra from occupied states only
P. Umari et al.
PHYSICAL REVIEW B (2010)
Ab initio calculations of electronic excitations: Collapsing spectral sums
J. A. Berger et al.
PHYSICAL REVIEW B (2010)
Excited states of the negatively charged nitrogen-vacancy color center in diamond
Yuchen Ma et al.
PHYSICAL REVIEW B (2010)
First-principles modeling of localized d states with the GW@LDA+U approach
Hong Jiang et al.
PHYSICAL REVIEW B (2010)
GW method with the self-consistent Sternheimer equation
Feliciano Giustino et al.
PHYSICAL REVIEW B (2010)
Free-carrier absorption in nitrides from first principles
Emmanouil Kioupakis et al.
PHYSICAL REVIEW B (2010)
Fully self-consistent GW calculations for molecules
C. Rostgaard et al.
PHYSICAL REVIEW B (2010)
Efficient implementation of the GW approximation within the all-electron FLAPW method
Christoph Friedrich et al.
PHYSICAL REVIEW B (2010)
First-principles investigation of graphene fluoride and graphane
O. Leenaerts et al.
PHYSICAL REVIEW B (2010)
Electron-Phonon Renormalization of the Direct Band Gap of Diamond
Feliciano Giustino et al.
PHYSICAL REVIEW LETTERS (2010)
Many-Body Effects in the Excitation Spectrum of a Defect in SiC
Michel Bockstedte et al.
PHYSICAL REVIEW LETTERS (2010)
Quasiparticle Band Gap of ZnO: High Accuracy from the Conventional G0W0 Approach
Bi-Ching Shih et al.
PHYSICAL REVIEW LETTERS (2010)
Structural and electronic properties of monolayer hydrogenated honeycomb III-V sheets from first-principles
Yanli Wang et al.
SOLID STATE COMMUNICATIONS (2010)
SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation
Layla Martin-Samos et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
ABINIT: First-principles approach to material and nanosystem properties
X. Gonze et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
yambo: An ab initio tool for excited state calculations
Andrea Marini et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Organic photovoltaics
Bernard Kippelen et al.
ENERGY & ENVIRONMENTAL SCIENCE (2009)
Experimental observation of bulk band dispersions in the oxide semiconductor ZnO using soft x-ray angle-resolved photoemission spectroscopy
M. Kobayashi et al.
JOURNAL OF APPLIED PHYSICS (2009)
Levels of self-consistency in the GW approximation
Adrian Stan et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The self-energy beyond GW: Local and nonlocal vertex corrections
P. Romaniello et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions
V. Havu et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2009)
Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions
Ferdi Aryasetiawan et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Angle-Resolved Photoemission Spectra of Graphene from First-Principles Calculations
Cheol-Hwan Park et al.
NANO LETTERS (2009)
Band-structure and optical-transition parameters of wurtzite MgO, ZnO, and CdO from quasiparticle calculations
A. Schleife et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2009)
Electronic structure of perovskite-type transition metal oxides LaMO3 (M=Ti∼Cu) by U plus GW approximation
Yoshiro Nohara et al.
PHYSICAL REVIEW B (2009)
GW approach to Anderson model out of equilibrium: Coulomb blockade and false hysteresis in the I-V characteristics
Catalin D. Spataru et al.
PHYSICAL REVIEW B (2009)
Optimal representation of the polarization propagator for large-scale GW calculations
P. Umari et al.
PHYSICAL REVIEW B (2009)
When to trust photoelectron spectra from Kohn-Sham eigenvalues: The case of organic semiconductors
T. Koerzdoerfer et al.
PHYSICAL REVIEW B (2009)
Ground-state properties of simple elements from GW calculations
Andrey Kutepov et al.
PHYSICAL REVIEW B (2009)
Accurate electronic band gap of pure and functionalized graphane from GW calculations
S. Lebegue et al.
PHYSICAL REVIEW B (2009)
Iterative calculations of dielectric eigenvalue spectra
Hugh F. Wilson et al.
PHYSICAL REVIEW B (2009)
Polarization-induced renormalization of molecular levels at metallic and semiconducting surfaces
J. M. Garcia-Lastra et al.
PHYSICAL REVIEW B (2009)
Excited states of biological chromophores studied using many-body perturbation theory: Effects of resonant-antiresonant coupling and dynamical screening
Yuchen Ma et al.
PHYSICAL REVIEW B (2009)
Quasiparticle band structures of the antiferromagnetic transition-metal oxides MnO, FeO, CoO, and NiO
C. Roedl et al.
PHYSICAL REVIEW B (2009)
Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations
H. Sahin et al.
PHYSICAL REVIEW B (2009)
Localized and Itinerant States in Lanthanide Oxides United by GW @ LDA plus U
Hong Jiang et al.
PHYSICAL REVIEW LETTERS (2009)
GW Approximation of the Many-Body Problem and Changes in the Particle Number
Fabien Bruneval
PHYSICAL REVIEW LETTERS (2009)
Controlling Polarization at Insulating Surfaces: Quasiparticle Calculations for Molecules Adsorbed on Insulator Films
Christoph Freysoldt et al.
PHYSICAL REVIEW LETTERS (2009)
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends across Binding Regimes
Kristian S. Thygesen et al.
PHYSICAL REVIEW LETTERS (2009)
Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the GW Approach for the Silicon Self-Interstitial
Patrick Rinke et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
The electronic properties of graphene
A. H. Castro Neto et al.
REVIEWS OF MODERN PHYSICS (2009)
Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations
Patrick Rinke et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2008)
GW approximation with LSDA plus U method and applications to NiO, MnO, and V2O3
S. Kobayashi et al.
PHYSICAL REVIEW B (2008)
Electronic structure of ε-oxygen at high pressure: GW calculations
John S. Tse et al.
PHYSICAL REVIEW B (2008)
First principles T-matrix calculations for Auger spectra of hydrocarbon systems
Yoshifumi Noguchi et al.
PHYSICAL REVIEW B (2008)
Ab initio theory of excitons and optical properties for spin-polarized systems:: Application to antiferromagnetic MnO
C. Roedl et al.
PHYSICAL REVIEW B (2008)
Optical excitation of deep defect levels in insulators within many-body perturbation theory:: The F center in calcium fluoride
Yuchen Ma et al.
PHYSICAL REVIEW B (2008)
Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
Kristian S. Thygesen et al.
PHYSICAL REVIEW B (2008)
Screening in two dimensions:: GW calculations for surfaces and thin films using the repeated-slab approach
Christoph Freysoldt et al.
PHYSICAL REVIEW B (2008)
Accurate GW self-energies in a plane-wave basis using only a few empty states:: Towards large systems
Fabien Bruneval et al.
PHYSICAL REVIEW B (2008)
Efficient iterative method for calculations of dielectric matrices
Hugh F. Wilson et al.
PHYSICAL REVIEW B (2008)
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Patrick Rinke et al.
PHYSICAL REVIEW B (2008)
Generalized hedin's equations for quantum many-body systems with spin-dependent interactions
F. Aryasetiawan et al.
PHYSICAL REVIEW LETTERS (2008)
Ab Initio GW Many-Body Effects in Graphene
Paolo E. Trevisanutto et al.
PHYSICAL REVIEW LETTERS (2008)
Band offsets at the Si/SiO2 interface from many-body perturbation theory
R. Shaltaf et al.
PHYSICAL REVIEW LETTERS (2008)
First-principles studies of the metallization and the equation of state of solid helium
S. A. Khairallah et al.
PHYSICAL REVIEW LETTERS (2008)
Orbital-dependent density functionals: Theory and applications
Stephan Kummel et al.
REVIEWS OF MODERN PHYSICS (2008)
Understanding correlations in vanadium dioxide from first principles
Matteo Gatti et al.
PHYSICAL REVIEW LETTERS (2007)
Amine-gold linked single-molecule circuits: Experiment and theory
Su Ying Quek et al.
NANO LETTERS (2007)
Many-pole model of inelastic losses in x-ray absorption spectra
J. J. Kas et al.
PHYSICAL REVIEW B (2007)
Dangling-bond defects and hydrogen passivation in germanium
J. R. Weber et al.
APPLIED PHYSICS LETTERS (2007)
Quasiparticle self-consistent GW method:: A basis for the independent-particle approximation
Takao Kotani et al.
PHYSICAL REVIEW B (2007)
Quasiparticle self-consistent GW method applied to localized 4f electron systems
Athanasios N. Chantis et al.
PHYSICAL REVIEW B (2007)
Quasiparticle self-consistent GW method:: a short summary
Takao Kotani et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2007)
Quasiparticle band structure based on a generalized Kohn-Sham scheme
F. Fuchs et al.
PHYSICAL REVIEW B (2007)
Image-potential-induced surface state at Si(100)
M. Kutschera et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2007)
Correlation potential in density functional theory at the GWA level: Spherical atoms
Maria Hellgren et al.
PHYSICAL REVIEW B (2007)
Self-consistent GW calculations for semiconductors and insulators
M. Shishkin et al.
PHYSICAL REVIEW B (2007)
Configuration interaction approach for the computation of the electronic self-energy
Y. Pavlyukh et al.
PHYSICAL REVIEW B (2007)
First principles calculations of double ionization energy spectra and two-electron distribution function using T-matrix theory
Yoshifumi Noguchi et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2007)
Dielectric anisotropy in the GW space-time method
Christoph Freysoldt et al.
COMPUTER PHYSICS COMMUNICATIONS (2007)
Exchange and correlation effects in electronic excitations of Cu2O
Fabien Bruneval et al.
PHYSICAL REVIEW LETTERS (2006)
Exact-exchange-based quasiparticle energy calculations for the band gap, effective masses, and deformation potentials of ScN
Abdallah Qteish et al.
PHYSICAL REVIEW B (2006)
Quasiparticle corrections to the electronic properties of anion vacancies at GaAs(110) and InP(110)
Magnus Hedstroem et al.
PHYSICAL REVIEW LETTERS (2006)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Renormalization of molecular electronic levels at metal-molecule interfaces
J. B. Neaton et al.
PHYSICAL REVIEW LETTERS (2006)
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
P. Rinke et al.
APPLIED PHYSICS LETTERS (2006)
Fully self-consistent GW calculations for atoms and molecules
A. Stan et al.
EUROPHYSICS LETTERS (2006)
Implementation and performance of the frequency-dependent GW method within the PAW framework
M. Shishkin et al.
PHYSICAL REVIEW B (2006)
Electronic structure calculations with dynamical mean-field theory
G. Kotliar et al.
REVIEWS OF MODERN PHYSICS (2006)
Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
Christoph Friedrich et al.
PHYSICAL REVIEW B (2006)
Quasiparticle self-consistent GW theory
M. van Schilfgaarde et al.
PHYSICAL REVIEW LETTERS (2006)
Truncation of periodic image interactions for confined systems
Sohrab Ismail-Beigi
PHYSICAL REVIEW B (2006)
Optical excitations in organic molecules, clusters, and defects studied by first-principles Green's function methods
Murilo L. Tiago et al.
PHYSICAL REVIEW B (2006)
Exact Coulomb cutoff technique for supercell calculations
Carlo A. Rozzi et al.
PHYSICAL REVIEW B (2006)
Valence electronic structure of gas-phase 3,4,9,10-perylene tetracarboxylic acid dianhydride: Experiment and theory
Navit Dori et al.
PHYSICAL REVIEW B (2006)
Lifetimes and inelastic mean free path of low-energy excited electrons in Fe, Ni, Pt, and Au:: Ab initio GW+T calculations -: art. no. 125105
VP Zhukov et al.
PHYSICAL REVIEW B (2006)
The α-γ transition of cerium is entropy driven -: art. no. 066402
B Amadon et al.
PHYSICAL REVIEW LETTERS (2006)
Variational energy functionals of the Green function and of the density tested on molecules
NE Dahlen et al.
PHYSICAL REVIEW A (2006)
Band structures and optical spectra of InN polymorphs:: Influence of quasiparticle and excitonic effects -: art. no. 205106
J Furthmüller et al.
PHYSICAL REVIEW B (2005)
GW+T theory of excited electron lifetimes in metals -: art. no. 155109
VP Zhukov et al.
PHYSICAL REVIEW B (2005)
Electronic structure of the C(111) surface: Solution by self-consistent many-body calculations
M Marsili et al.
PHYSICAL REVIEW B (2005)
InN, latest development and a review of the band-gap controversy
KSA Butcher et al.
SUPERLATTICES AND MICROSTRUCTURES (2005)
Combining GW calculations with exact-exchange density-functional theory:: an analysis of valence-band photoemission for compound semiconductors -: art. no. 126
P Rinke et al.
NEW JOURNAL OF PHYSICS (2005)
Many-body perturbation theory using the density-functional concept:: Beyond the GW approximation -: art. no. 186402
F Bruneval et al.
PHYSICAL REVIEW LETTERS (2005)
Quasiparticle energy bands of NiO in the GW approximation -: art. no. 193102
JL Li et al.
PHYSICAL REVIEW B (2005)
Real-space grid implementation of the projector augmented wave method
JJ Mortensen et al.
PHYSICAL REVIEW B (2005)
Electronic structure of IIB-VI semiconductors in the GW approximation
A Fleszar et al.
PHYSICAL REVIEW B (2005)
Quasiparticle energies for large molecules: A tight-binding-based Green's-function approach
TA Niehaus et al.
PHYSICAL REVIEW A (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Dynamics of exciton formation at the Si(100) c(4x2) surface -: art. no. 126801
M Weinelt et al.
PHYSICAL REVIEW LETTERS (2004)
Effect of semicore orbitals on the electronic band gaps of Si, Ge, and GaAs within the GW approximation
ML Tiago et al.
PHYSICAL REVIEW B (2004)
All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406
SV Faleev et al.
PHYSICAL REVIEW LETTERS (2004)
Lifetimes of excited electrons in Fe and Ni:: First-principles GW and the T-matrix theory -: art. no. 096401
VP Zhukov et al.
PHYSICAL REVIEW LETTERS (2004)
Image states in metal clusters -: art. no. 063201
P Rinke et al.
PHYSICAL REVIEW A (2004)
Electric field effect in atomically thin carbon films
KS Novoselov et al.
SCIENCE (2004)
The Bethe-Salpeter equation: a first-principles approach for calculating surface optical spectra
M Palummo et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2004)
Quasiparticle energies, excitonic effects and optical absorption spectra of small-diameter single-walled carbon nanotubes
CD Spataru et al.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING (2004)
Ab initio calculation of band-gap renormalization in highly excited GaAs -: art. no. 205204
CD Spataru et al.
PHYSICAL REVIEW B (2004)
Image states and excitons at insulator surfaces with negative electron affinity -: art. no. 256802
M Rohlfing et al.
PHYSICAL REVIEW LETTERS (2003)
Image resonance in the many-body density of states at a metal surface
G Fratesi et al.
PHYSICAL REVIEW B (2003)
Ab initio calculation of the exchange-correlation kernel in extended systems -: art. no. 165108
G Adragna et al.
PHYSICAL REVIEW B (2003)
Parameter-free calculation of response functions in time-dependent density-functional theory
F Sottile et al.
PHYSICAL REVIEW LETTERS (2003)
Electron self-energy calculation using a general multi-pole approximation
JA Soininen et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2003)
Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation:: Application to Si, SiC, AlAs, InAs, NaH, and KH -: art. no. 155208
S Lebègue et al.
PHYSICAL REVIEW B (2003)
Ab initio calculation of the electronic and optical properties of solid pentacene -: art. no. 115212
ML Tiago et al.
PHYSICAL REVIEW B (2003)
Quasiparticle band structure and optical spectrum of LiF(001) -: art. no. 115111
NP Wang et al.
PHYSICAL REVIEW B (2003)
First-principles approach to the electronic structure of strongly correlated systems:: Combining the GW approximation and dynamical mean-field theory -: art. no. 086402
S Biermann et al.
PHYSICAL REVIEW LETTERS (2003)
Core-polarization potentials for Si and Ti
Y Lee et al.
PHYSICAL REVIEW B (2003)
Long-range behavior and frequency dependence of exchange-correlation kernels in solids
R Del Sole et al.
PHYSICAL REVIEW B (2003)
Do we know the fundamental energy gap of InN?
F Bechstedt et al.
JOURNAL OF CRYSTAL GROWTH (2002)
Quasiparticle band structure of ZnS and ZnSe
WD Luo et al.
PHYSICAL REVIEW B (2002)
Quasiparticle band-structure effects on the d hole lifetimes of copper within the GW approximation -: art. no. 161104
A Marini et al.
PHYSICAL REVIEW B (2002)
Lifetime of excited electrons in transition metals -: art. no. 153101
MR Bacelar et al.
PHYSICAL REVIEW B (2002)
Band-gap problem in semiconductors revisited: Effects of core states and many-body self-consistency
W Ku et al.
PHYSICAL REVIEW LETTERS (2002)
Sudden approximation in photoemission and beyond
L Hedin et al.
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA (2002)
Electronic excitations: density-functional versus many-body Green's-function approaches
G Onida et al.
REVIEWS OF MODERN PHYSICS (2002)
Excitonic effects in solids described by time-dependent density-functional theory
L Reining et al.
PHYSICAL REVIEW LETTERS (2002)
Many-body GW calculations of ground-state properties:: Quasi-2D electron systems and van der Waals forces -: art. no. 056406
P García-González et al.
PHYSICAL REVIEW LETTERS (2002)
Bulk excitonic effects in surface optical spectra
PH Hahn et al.
PHYSICAL REVIEW LETTERS (2002)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
Self-consistent calculation of total energies of the electron gas using many-body perturbation theory -: art. no. 075112
P García-González et al.
PHYSICAL REVIEW B (2001)
High accuracy many-body calculational approaches for excitations in molecules
JC Grossman et al.
PHYSICAL REVIEW LETTERS (2001)
Electron-hole excitations and optical spectra from first principles
M Rohlfing et al.
PHYSICAL REVIEW B (2000)
Total energy from the Galitskii-Migdal formula using realistic spectral functions
B Holm et al.
PHYSICAL REVIEW B (2000)
Understanding reflectance anisotropy: Surface-state signatures and bulk-related features in the optical spectrum of InP(001)(2X4)
WG Schmidt et al.
PHYSICAL REVIEW B (2000)
Comparison of the lifetime of excited electrons in noble metals
R Keyling et al.
PHYSICAL REVIEW B (2000)
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