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 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 …
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 …
Benchmark of GW Approaches for the GW100 Test Set
F Caruso, M Dauth, MJ Van Setten… - Journal of chemical …, 2016 - ACS Publications
For the recent GW 100 test set of molecular ionization energies, we present a
comprehensive assessment of different GW methodologies: fully self-consistent GW (sc GW) …
comprehensive assessment of different GW methodologies: fully self-consistent GW (sc GW) …
Interpretations of ground-state symmetry breaking and strong correlation in wavefunction and density functional theories
Strong correlations within a symmetry-unbroken ground-state wavefunction can show up in
approximate density functional theory as symmetry-broken spin densities or total densities …
approximate density functional theory as symmetry-broken spin densities or total densities …
The Hubbard dimer: a density functional case study of a many-body problem
This review explains the relationship between density functional theory and strongly
correlated models using the simplest possible example, the two-site Hubbard model. The …
correlated models using the simplest possible example, the two-site Hubbard model. The …
Describing strong correlation with fractional-spin correction in density functional theory
An effective fractional-spin correction is developed to describe static/strong correlation in
density functional theory. Combined with the fractional-charge correction from recently …
density functional theory. Combined with the fractional-charge correction from recently …
Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random …
The exact-exchange plus random-phase approximation (EXX+ RPA) method has emerged
as a crucial tool for precisely characterizing electronic structures in molecular and solid …
as a crucial tool for precisely characterizing electronic structures in molecular and solid …
Scrutinizing GW-based methods using the Hubbard dimer
S Di Sabatino, PF Loos, P Romaniello - Frontiers in Chemistry, 2021 - frontiersin.org
Using the simple (symmetric) Hubbard dimer, we analyze some important features of the GW
approximation. We show that the problem of the existence of multiple quasiparticle solutions …
approximation. We show that the problem of the existence of multiple quasiparticle solutions …