The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Combining wave function methods with density functional theory for excited states
We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …
[HTML][HTML] CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
CP2K is an open source electronic structure and molecular dynamics software package to
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is …
GW100: Benchmarking G0W0 for Molecular Systems
We present the GW 100 set. GW 100 is a benchmark set of the ionization potentials and
electron affinities of 100 molecules computed with the GW method using three independent …
electron affinities of 100 molecules computed with the GW method using three independent …
The GW approximation: content, successes and limitations
L Reining - Wiley Interdisciplinary Reviews: Computational …, 2018 - Wiley Online Library
Many observables such as the density, total energy, or electric current, can be expressed
explicitly in terms of the one‐body Green's function, which describes electron addition or …
explicitly in terms of the one‐body Green's function, which describes electron addition or …
Benchmark of GW Methods for Core-Level Binding Energies
The GW approximation has recently gained increasing attention as a viable method for the
computation of deep core-level binding energies as measured by X-ray photoelectron …
computation of deep core-level binding energies as measured by X-ray photoelectron …
Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules III: A Benchmark of GW Methods
JW Knight, X Wang, L Gallandi… - Journal of chemical …, 2016 - ACS Publications
The performance of different GW methods is assessed for a set of 24 organic acceptors.
Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative …
Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative …
The GW miracle in many-body perturbation theory for the ionization potential of molecules
We use the GW100 benchmark set to systematically judge the quality of several perturbation
theories against high-level quantum chemistry methods. First of all, we revisit the reference …
theories against high-level quantum chemistry methods. First of all, we revisit the reference …
molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters
We summarize the molgw code that implements density-functional theory and many-body
perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the …
perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the …
Benchmarking the Bethe–Salpeter formalism on a standard organic molecular set
We perform benchmark calculations of the Bethe–Salpeter vertical excitation energies for
the set of 28 molecules constituting the well-known Thiel's set, complemented by a series of …
the set of 28 molecules constituting the well-known Thiel's set, complemented by a series of …