Many-Body Green's Function Theory for Electronic Excitations in Complex Chemical Systems

M Zhang, Y Liu, Y Jiang, Y Ma - The Journal of Physical Chemistry …, 2023 - ACS Publications
The GW method and the Bethe–Salpeter equation (BSE) have exhibited excellent
performance in computing charged and neutral electronic excitations in materials of various …

Benchmark of GW Methods for Core-Level Binding Energies

J Li, Y **, P Rinke, W Yang… - Journal of Chemical Theory …, 2022 - ACS Publications
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 …

Fully self-consistent finite-temperature in Gaussian Bloch orbitals for solids

CN Yeh, S Iskakov, D Zgid, E Gull - Physical Review B, 2022 - APS
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 …

Accurate computational prediction of core-electron binding energies in carbon-based materials: A machine-learning model combining density-functional theory and …

D Golze, M Hirvensalo, P Hernández-León… - Chemistry of …, 2022 - ACS Publications
We present a quantitatively accurate machine-learning (ML) model for the computational
prediction of core–electron binding energies, from which X-ray photoelectron spectroscopy …

The GW miracle in many-body perturbation theory for the ionization potential of molecules

F Bruneval, N Dattani, MJ van Setten - Frontiers in chemistry, 2021 - frontiersin.org
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 …

Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems

A Förster, L Visscher - Journal of chemical theory and …, 2022 - ACS Publications
The GW-Bethe–Salpeter equation (BSE) method is promising for calculating the low-lying
excitonic states of molecular systems. However, so far it has only been applied to rather …

Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach

I Duchemin, X Blase - Journal of Chemical Theory and …, 2021 - ACS Publications
We present an implementation of the GW space–time approach that allows cubic-scaling all-
electron calculations with standard Gaussian basis sets without exploiting any localization or …

Accelerating Core-Level GW Calculations by Combining the Contour Deformation Approach with the Analytic Continuation of W

RL Panadés-Barrueta, D Golze - Journal of Chemical Theory and …, 2023 - ACS Publications
In recent years, the GW method has emerged as a reliable tool for computing core-level
binding energies. The contour deformation (CD) technique has been established as an …

Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential

A Guandalini, P D'Amico, A Ferretti… - npj Computational …, 2023 - nature.com
Many-body perturbation theory methods, such as the G 0 W 0 approximation, are able to
accurately predict quasiparticle (QP) properties of several classes of materials. However, the …

Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers

M Graml, K Zollner… - Journal of Chemical …, 2024 - ACS Publications
The GW method is widely used for calculating the electronic band structure of materials. The
high computational cost of GW algorithms prohibits their application to many systems of …