☆ 4.7 Article

Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

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Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

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Justifying quasiparticle self-consistent schemes via gradient optimization in Baym-Kadanoff theory

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JOURNAL OF PHYSICS-CONDENSED MATTER (2017)

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Up-Conversion Intersystem Crossing Rates in Organic Emitters for Thermally Activated Delayed Fluorescence: Impact of the Nature of Singlet vs Triplet Excited States

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Linearized self-consistent quasiparticle GW method: Application to semiconductors and simple metals

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COMPUTER PHYSICS COMMUNICATIONS (2017)

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One-electron spectra and susceptibilities of the three-dimensional electron gas from self-consistent solutions of Hedin's equations

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PHYSICAL REVIEW B (2017)

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Self-consistent solution of Hedin's equations: Semiconductors and insulators

Andrey L. Kutepov

PHYSICAL REVIEW B (2017)

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Two-Component Relativistic Equation-of-Motion Coupled-Cluster Methods for Excitation Energies and Ionization Potentials of Atoms and Molecules

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MOLGW 1: Many-body perturbation theory software for atoms, molecules, and clusters

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COMPUTER PHYSICS COMMUNICATIONS (2016)

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Evaluating the GW Approximation with CCSD(T) for Charged Excitations Across the Oligoacenes

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Quasi-Particle Self-Consistent GW for Molecules

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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GW in the Gaussian and Plane Waves Scheme with Application to Linear Acenes

Jan Wilhelm et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Implementation and Validation of Fully Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals, and Solids

Peter Scherpelz et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Benchmark of GW Approaches for the GW100 Test Set

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods

Joseph W. Knight et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Cubic scaling GW: Towards fast quasiparticle calculations

Peitao Liu et al.

PHYSICAL REVIEW B (2016)

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Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation

Emanuele Maggio et al.

PHYSICAL REVIEW B (2016)

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A systematic benchmark of the ab initio Bethe-Salpeter equation approach for low-lying optical excitations of small organic molecules

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JOURNAL OF CHEMICAL PHYSICS (2015)

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One-Electron Energies from the Two-Component GW Method

Michael Kuehn et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

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Off-Diagonal Self-Energy Terms and Partially Self-Consistency in GW Calculations for Single Molecules: Efficient Implementation and Quantitative Effects on Ionization Potentials

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Large Scale GW Calculations

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GW100: Benchmarking G0W0 for Molecular Systems

Michiel J. van Setten et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

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Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

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Beyond the GW approximation: A second-order screened exchange correction

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PHYSICAL REVIEW B (2015)

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Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution

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JOURNAL OF CHEMICAL PHYSICS (2014)

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Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations

Merzuk Kaltak et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)

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Benchmark Many-Body GW and Bethe-SalpeterCalculations for Small Transition Metal Molecules

Sabine Koerbel et al.

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Diagrammatic expansion for positive spectral functions beyond GW: Application to vertex corrections in the electron gas

G. Stefanucci et al.

PHYSICAL REVIEW B (2014)

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Fully self-consistent GW and quasiparticle self-consistent GW for molecules

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PHYSICAL REVIEW B (2014)

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Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si

Merzuk Kaltak et al.

PHYSICAL REVIEW B (2014)

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Ionization Potentials of Solids: The Importance of Vertex Corrections

Andreas Grueneis et al.

PHYSICAL REVIEW LETTERS (2014)

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Benchmarking the Starting Points of the GW Approximation for Molecules

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

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The GW-Method for Quantum Chemistry Applications: Theory and Implementation

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Attractive electron-electron interactions within robust local fitting approximations

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Quasiparticle GW calculations for solids, molecules, and two-dimensional materials

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PHYSICAL REVIEW B (2013)

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Spin-orbit coupling in quasiparticle studies of topological insulators

Irene Aguilera et al.

PHYSICAL REVIEW B (2013)

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Self-consistent GW: All-electron implementation with localized basis functions

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PHYSICAL REVIEW B (2013)

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Effect of spin-orbit interaction on the optical spectra of single-layer, double-layer, and bulk MoS2

Alejandro Molina-Sanchez et al.

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Sapporo-(DKH3)-nZP (n = D, T, Q) sets for the sixth period s-, d-, and p-block atoms

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THEORETICAL CHEMISTRY ACCOUNTS (2013)

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Atomic orbital basis sets

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WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2013)

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Ionization energy of atoms obtained from GW self-energy or from random phase approximation total energies

Fabien Bruneval

JOURNAL OF CHEMICAL PHYSICS (2012)

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Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions

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Electronic structure of Pu and Am metals by self-consistent relativistic GW method

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Benchmark of GW methods for azabenzenes

Noa Marom et al.

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Unified description of ground and excited states of finite systems: The self-consistent GW approach

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Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)-nZP sets (n = D, T, Q)

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An O(N3) implementation of Hedin's GW approximation for molecules

D. Foerster et al.

JOURNAL OF CHEMICAL PHYSICS (2011)

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All-electron GW methods implemented in molecular orbital space: Ionization energy and electron affinity of conjugated molecules

San-Huang Ke

PHYSICAL REVIEW B (2011)

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Quasiparticle band structure of Zn-IV-N2 compounds

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GW calculations including spin-orbit coupling: Application to Hg chalcogenides

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PHYSICAL REVIEW B (2011)

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Quasiparticle self-consistent GW theory of III-V nitride semiconductors: Bands, gap bowing, and effective masses

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Quasiparticle and optical properties of rutile and anatase TiO2

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Hybrid Density Functional Calculations of Nuclear Magnetic Shieldings Using Slater-Type Orbitals and the Zeroth-Order Regular Approximation

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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)

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Relativistic Adiabatic Time-Dependent Density Functional Theory Using Hybrid Functionals and Noncollinear Spin Magnetization

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INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)

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Generalized Hedin equations and σGσW approximation for quantum many-body systems with spin-dependent interactions

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GW Approximation of the Many-Body Problem and Changes in the Particle Number

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PHYSICAL REVIEW LETTERS (2009)

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Generalized hedin's equations for quantum many-body systems with spin-dependent interactions

F. Aryasetiawan et al.

PHYSICAL REVIEW LETTERS (2008)

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Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections

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PHYSICAL REVIEW LETTERS (2007)

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Random-phase-approximation-based correlation energy functionals: Benchmark results for atoms

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Quasiparticle self-consistent GW method:: A basis for the independent-particle approximation

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PHYSICAL REVIEW B (2007)

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Quasiparticle self-consistent GW theory

M. van Schilfgaarde et al.

PHYSICAL REVIEW LETTERS (2006)

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Quasirelativistic theory equivalent to fully relativistic theory

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JOURNAL OF CHEMICAL PHYSICS (2005)

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Auxiliary basis expansions for large-scale electronic structure calculations

Y Jung et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)

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All-electron self-consistent GW approximation:: Application to Si, MnO, and NiO -: art. no. 126406

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PHYSICAL REVIEW LETTERS (2004)

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Density functional calculations, using Slater basis sets, with exact exchange

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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

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