Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials

M Wen, V Abraham, G Harsha, A Shee… - Journal of Chemical …, 2024 - ACS Publications
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 …

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 …

Connections and performances of Green's function methods for charged and neutral excitations

E Monino, PF Loos - The Journal of Chemical Physics, 2023 - pubs.aip.org
In recent years, Green's function methods have garnered considerable interest due to their
ability to target both charged and neutral excitations. Among them, the well-established GW …

The three channels of many-body perturbation theory: GW, particle–particle, and electron–hole T-matrix self-energies

R Orlando, P Romaniello, PF Loos - The Journal of Chemical Physics, 2023 - pubs.aip.org
We derive the explicit expression of the three self-energies that one encounters in many-
body perturbation theory: the well-known GW self-energy, as well as the particle–particle …

Low-Order Scaling G0W0 by Pair Atomic Density Fitting

A Förster, L Visscher - Journal of chemical theory and …, 2020 - ACS Publications
We derive a low-scaling G 0 W 0 algorithm for molecules using pair atomic density fitting
(PADF) and an imaginary time representation of the Green's function and describe its …

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

J Tölle, G Kin-Lic Chan - The Journal of Chemical Physics, 2023 - pubs.aip.org
We describe the relationship between the GW approximation and various equation-of-
motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G …

[HTML][HTML] Full-frequency GW without frequency

SJ Bintrim, TC Berkelbach - The Journal of Chemical Physics, 2021 - pubs.aip.org
Efficient computer implementations of the GW approximation must approximate a
numerically challenging frequency integral; the integral can be performed analytically, but …

Self-consistency in formalism leading to quasiparticle-quasiparticle couplings

C Mejuto-Zaera, V Vlček - Physical Review B, 2022 - APS
Within many-body perturbation theory, Hedin's formalism offers a systematic way to
iteratively compute the self-energy Σ of any dynamically correlated interacting system …

Can GW handle multireference systems?

A Ammar, A Marie, M Rodríguez-Mayorga… - The Journal of …, 2024 - pubs.aip.org
Due to the infinite summation of bubble diagrams, the GW approximation of Green's function
perturbation theory has proven particularly effective in the weak correlation regime, where …

Molecular ionization energies from GW and Hartree–Fock theory: Polarizability, screening, and self-energy vertex corrections

CH Patterson - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Accurate prediction of electron removal and addition energies is essential for reproducing
neutral excitation spectra in molecules using Bethe–Salpeter equation methods. A Hartree …