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 …
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …
and development of semiconductor technologies, such as (opto) electronic devices and …
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 …
Large scale GW calculations
We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …
which employ an efficient contour deformation technique for frequency integration and do …
Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids
We present algorithmic and implementation details for the fully self-consistent finite-
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
temperature GW method in Gaussian Bloch orbitals for solids. Our implementation is based …
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 …
Vibrational and optical properties of MoS2: From monolayer to bulk
A Molina-Sanchez, K Hummer, L Wirtz - Surface Science Reports, 2015 - Elsevier
Molybdenum disulfide, MoS 2, has recently gained considerable attention as a layered
material where neighboring layers are only weakly interacting and can easily slide against …
material where neighboring layers are only weakly interacting and can easily slide against …
Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials
We test the performance of self-consistent GW and several representative implementations
of vertex-corrected G 0 W 0 (G 0 W 0Γ). These approaches are tested on benchmark data …
of vertex-corrected G 0 W 0 (G 0 W 0Γ). These approaches are tested on benchmark data …
The GW-Method for Quantum Chemistry Applications: Theory and Implementation
MJ van Setten, F Weigend, F Evers - Journal of chemical theory …, 2013 - ACS Publications
The GW-technology corrects the Kohn–Sham (KS) single particle energies and single
particle states for artifacts of the exchange-correlation (XC) functional of the underlying …
particle states for artifacts of the exchange-correlation (XC) functional of the underlying …