Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets

Full-frequency GW without frequency

(2021) Sylvia J. Bintrim et al.   JOURNAL OF CHEMICAL PHYSICS

All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems

(2021) Tianyu Zhu et al.   Journal of Chemical Theory and Computation

Excited-State Geometry Optimization of Small Molecules with Many-Body Green’s Functions Theory

(2021) Onur Çaylak et al.   Journal of Chemical Theory and Computation

All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks

(2021) Xinguo Ren et al.   Physical Review Materials

Reproducibility in G0W0 calculations for solids

(2020) Tonatiuh Rangel et al.   COMPUTER PHYSICS COMMUNICATIONS

Robust Analytic-Continuation Approach to Many-Body GW Calculations

(2020) Ivan Duchemin et al.   Journal of Chemical Theory and Computation

Accelerating Time-Dependent Density Functional Theory and GW Calculations for Molecules and Nanoclusters with Symmetry Adapted Interpolative Separable Density Fitting

(2020) Weiwei Gao et al.   Journal of Chemical Theory and Computation

Accurate Absolute and Relative Core-Level Binding Energies from GW

(2020) Dorothea Golze et al.   Journal of Physical Chemistry Letters

Stochastic many-body perturbation theory for Moiré states in twisted bilayer phosphorene

(2020) Jacob Brooks et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

(2020) Annika Stuke et al.   Scientific Data

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Recent developments in the PySCF program package

(2020) Qiming Sun et al.   JOURNAL OF CHEMICAL PHYSICS

The Bethe-Salpeter Equation Formalism: From Physics to Chemistry

(2020) Xavier Blase et al.   Journal of Physical Chemistry Letters

Relativistic correction scheme for core-level binding energies from GW

(2020) Levi Keller et al.   JOURNAL OF CHEMICAL PHYSICS

Potential Energy Surfaces without Unphysical Discontinuities: The Coulomb Hole Plus Screened Exchange Approach

(2020) J. Arjan Berger et al.   Journal of Chemical Theory and Computation

Many-Body Quantum Monte Carlo Study of 2D Materials: Cohesion and Band Gap in Single-Layer Phosphorene

(2019) T. Frank et al.   Physical Review X

Dynamics of the Bulk Hydrated Electron from Many-Body Wave-Function Theory

(2019) Jan Wilhelm et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Separable resolution-of-the-identity with all-electron Gaussian bases: Application to cubic-scaling RPA

(2019) Ivan Duchemin et al.   JOURNAL OF CHEMICAL PHYSICS

Ionized, electron-attached, and excited states of molecular systems with spin–orbit coupling: Two-component GW and Bethe–Salpeter implementations

(2019) Christof Holzer et al.   JOURNAL OF CHEMICAL PHYSICS

Many-body perturbation theory calculations using the yambo code

(2019) D Sangalli et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Scalable GW software for quasiparticle properties using OpenAtom

(2019) Minjung Kim et al.   COMPUTER PHYSICS COMMUNICATIONS

GW quasiparticle energies of atoms in strong magnetic fields

(2019) Christof Holzer et al.   JOURNAL OF CHEMICAL PHYSICS

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

(2019) Dorothea Golze et al.   Frontiers in Chemistry

Nonmonotonic band gap evolution in bent phosphorene nanosheets

(2019) Vojtěch Vlček et al.   Physical Review Materials

SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states

(2019) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Low-Scaling Self-Consistent Minimization of a Density Matrix Based Random Phase Approximation Method in the Atomic Orbital Space

(2019) Daniel Graf et al.   Journal of Chemical Theory and Computation

Real-Space Based Benchmark of G0W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering

(2019) Weiwei Gao et al.   Journal of Chemical Theory and Computation

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community

(2019) Benjamin P. Pritchard et al.   Journal of Chemical Information and Modeling

Sampling Potential Energy Surfaces in the Condensed Phase with Many‐Body Electronic Structure Methods

(2019) Vladimir V. Rybkin   CHEMISTRY-A EUROPEAN JOURNAL

The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges

(2018) Xavier Blase et al.   CHEMICAL SOCIETY REVIEWS

Efficient calculation of beyond RPA correlation energies in the dielectric matrix formalism

(2018) Matthias Beuerle et al.   JOURNAL OF CHEMICAL PHYSICS

Accuracy Assessment of GW Starting Points for Calculating Molecular Excitation Energies Using the Bethe–Salpeter Formalism

(2018) Xin Gui et al.   Journal of Chemical Theory and Computation

Accurate and Efficient Parallel Implementation of an Effective Linear-Scaling Direct Random Phase Approximation Method

(2018) Daniel Graf et al.   Journal of Chemical Theory and Computation

GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code

(2018) Marco Govoni et al.   Journal of Chemical Theory and Computation

Toward GW Calculations on Thousands of Atoms

(2018) Jan Wilhelm et al.   Journal of Physical Chemistry Letters

Accurate quasiparticle calculation of x-ray photoelectron spectra of solids

(2018) Tsubasa Aoki et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Large-scale GW calculations on pre-exascale HPC systems

(2018) Mauro Del Ben et al.   COMPUTER PHYSICS COMMUNICATIONS

Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis

(2018) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Low-scaling analytical gradients for the direct random phase approximation using an atomic orbital formalism

(2018) Matthias Beuerle et al.   JOURNAL OF CHEMICAL PHYSICS

Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals

(2017) Dorothea Golze et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic GW Calculations for Molecules

(2017) Vojtěch Vlček et al.   Journal of Chemical Theory and Computation

Hybrid and Constrained Resolution-of-Identity Techniques for Coulomb Integrals

(2017) Ivan Duchemin et al.   Journal of Chemical Theory and Computation

Local Fitting of the Kohn–Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations

(2017) Dorothea Golze et al.   Journal of Chemical Theory and Computation

Vanishing-Overhead Linear-Scaling Random Phase Approximation by Cholesky Decomposition and an Attenuated Coulomb-Metric

(2017) Arne Luenser et al.   Journal of Chemical Theory and Computation

GW100: A Plane Wave Perspective for Small Molecules

(2017) Emanuele Maggio et al.   Journal of Chemical Theory and Computation

Scaling Universality between Band Gap and Exciton Binding Energy of Two-Dimensional Semiconductors

(2017) Zeyu Jiang et al.   PHYSICAL REVIEW LETTERS

The GW approximation: content, successes and limitations

(2017) Lucia Reining   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2016) Fabien Bruneval et al.   COMPUTER PHYSICS COMMUNICATIONS

Combining the GW formalism with the polarizable continuum model: A state-specific non-equilibrium approach

(2016) Ivan Duchemin et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Jan Wilhelm et al.   Journal of Chemical Theory and Computation

Spin-Unrestricted Second-Order Møller–Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F-Centers in Solids

(2016) Vladimir V. Rybkin et al.   Journal of Chemical Theory and Computation

Large-Scale Cubic-Scaling Random Phase Approximation Correlation Energy Calculations Using a Gaussian Basis

(2016) Jan Wilhelm et al.   Journal of Chemical Theory and Computation

Combining the Many-Body GW Formalism with Classical Polarizable Models: Insights on the Electronic Structure of Molecular Solids

(2016) Jing Li et al.   Journal of Physical Chemistry Letters

Dynamical effects in electron spectroscopy

(2015) Jianqiang Sky Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

GW100: Benchmarking G0W0 for Molecular Systems

(2015) Michiel J. van Setten et al.   Journal of Chemical Theory and Computation

Black Phosphorus: Narrow Gap, Wide Applications

(2015) Andres Castellanos-Gomez   Journal of Physical Chemistry Letters

Highly anisotropic and robust excitons in monolayer black phosphorus

(2015) Xiaomu Wang et al.   Nature Nanotechnology

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

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

Effects of Low-Energy Excitations on Spectral Properties at Higher Binding Energy: The Metal-Insulator Transition ofVO2

(2015) Matteo Gatti et al.   PHYSICAL REVIEW LETTERS

The renaissance of black phosphorus

(2015) Xi Ling et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility

(2014) Han Liu et al.   ACS Nano

Edge effects on the electronic properties of phosphorene nanoribbons

(2014) Xihong Peng et al.   JOURNAL OF APPLIED PHYSICS

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

(2014) Merzuk Kaltak et al.   Journal of Chemical Theory and Computation

Electronic Bandgap and Edge Reconstruction in Phosphorene Materials

(2014) Liangbo Liang et al.   NANO LETTERS

Black phosphorus field-effect transistors

(2014) Likai Li et al.   Nature Nanotechnology

Sparse matrix multiplication: The distributed block-compressed sparse row library

(2014) Urban Borštnik et al.   PARALLEL COMPUTING

Scaling laws for the band gap and optical response of phosphorene nanoribbons

(2014) Vy Tran et al.   PHYSICAL REVIEW B

Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus

(2014) A. N. Rudenko et al.   PHYSICAL REVIEW B

Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus

(2014) Vy Tran et al.   PHYSICAL REVIEW B

Breaking the Theoretical Scaling Limit for Predicting Quasiparticle Energies: The StochasticGWApproach

(2014) Daniel Neuhauser et al.   PHYSICAL REVIEW LETTERS

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme

(2013) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Attractive electron-electron interactions within robust local fitting approximations

(2013) Patrick Merlot et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

Ab initioSternheimer-GW method for quasiparticle calculations using plane waves

(2013) Henry Lambert et al.   PHYSICAL REVIEW B

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

(2012) M. J. van Setten et al.   Journal of Chemical Theory and Computation

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

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

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

(2011) D. Foerster et al.   JOURNAL OF CHEMICAL PHYSICS

First-principlesGWcalculations for fullerenes, porphyrins, phtalocyanine, and other molecules of interest for organic photovoltaic applications

(2011) X. Blase et al.   PHYSICAL REVIEW B

Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration

(2010) Henk Eshuis et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

GW quasiparticle spectra from occupied states only

(2010) P. Umari et al.   PHYSICAL REVIEW B

GW method with the self-consistent Sternheimer equation

(2010) Feliciano Giustino et al.   PHYSICAL REVIEW B

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Iterative calculations of dielectric eigenvalue spectra

(2009) Hugh F. Wilson et al.   PHYSICAL REVIEW B

Variational and robust density fitting of four-center two-electron integrals in local metrics

(2008) Simen Reine et al.   JOURNAL OF CHEMICAL PHYSICS

A Study of the Effect of Attenuation Curvature on Molecular Correlation Energies by Introducing an Explicit Cutoff Radius into Two-Electron Integrals†

(2008) Anthony D. Dutoi et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Screening in two dimensions:GWcalculations for surfaces and thin films using the repeated-slab approach

(2008) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Efficient iterative method for calculations of dielectric matrices

(2008) Hugh F. Wilson et al.   PHYSICAL REVIEW B