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 …
The Bethe–Salpeter equation formalism: From physics to chemistry
The Bethe–Salpeter equation (BSE) formalism is steadily asserting itself as a new efficient
and accurate tool in the ensemble of computational methods available to chemists in order …
and accurate tool in the ensemble of computational methods available to chemists in order …
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 …
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 …
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 …
Toward GW Calculations on Thousands of Atoms
The GW approximation of many-body perturbation theory is an accurate method for
computing electron addition and removal energies of molecules and solids. In a canonical …
computing electron addition and removal energies of molecules and solids. In a canonical …
Sparse sampling approach to efficient ab initio calculations at finite temperature
Efficient ab initio calculations of correlated materials at finite temperatures require compact
representations of the Green's functions both in imaginary time and in Matsubara frequency …
representations of the Green's functions both in imaginary time and in Matsubara frequency …
Core-Level Binding Energies from GW: An Efficient Full-Frequency Approach within a Localized Basis
The GW method is routinely used to predict charged valence excitations in molecules and
solids. However, the numerical techniques employed in the most efficient GW algorithms …
solids. However, the numerical techniques employed in the most efficient GW algorithms …
Low-order scaling quasiparticle self-consistent GW for molecules
Low-order scaling GW implementations for molecules are usually restricted to
approximations with diagonal self-energy. Here, we present an all-electron implementation …
approximations with diagonal self-energy. Here, we present an all-electron implementation …