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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 …
performance in computing charged and neutral electronic excitations in materials of various …
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 …
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 …
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 …
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
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 …
Quasiparticle Self-Consistent GW-Bethe–Salpeter Equation Calculations for Large Chromophoric Systems
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 …
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
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 …
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
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 …
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
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 …
accurately predict quasiparticle (QP) properties of several classes of materials. However, the …
Low-Scaling GW Algorithm Applied to Twisted Transition-Metal Dichalcogenide Heterobilayers
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 …
high computational cost of GW algorithms prohibits their application to many systems of …