Measuring electron correlation: the impact of symmetry and orbital transformations

R Izsák, AV Ivanov, NS Blunt… - Journal of Chemical …, 2023 - ACS Publications
In this perspective, the various measures of electron correlation used in wave function
theory, density functional theory and quantum information theory are briefly reviewed. We …

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 …

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 …

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 …

Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials

V Abraham, G Harsha, D Zgid - Journal of Chemical Theory and …, 2024 - ACS Publications
The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …

[HTML][HTML] Iterative subspace algorithms for finite-temperature solution of Dyson equation

P Pokhilko, CN Yeh, D Zgid - The Journal of Chemical Physics, 2022 - pubs.aip.org
One-particle Green's functions obtained from the self-consistent solution of the Dyson
equation can be employed in the evaluation of spectroscopic and thermodynamic properties …

Green/WeakCoupling: Implementation of fully self-consistent finite-temperature many-body perturbation theory for molecules and solids

S Iskakov, CN Yeh, P Pokhilko, Y Yu, L Zhang… - Computer Physics …, 2025 - Elsevier
The accurate ab-initio simulation of molecules and periodic solids with diagrammatic
perturbation theory is an important task in quantum chemistry, condensed matter physics …

Reference Energies for Valence Ionizations and Satellite Transitions

A Marie, PF Loos - Journal of Chemical Theory and Computation, 2024 - ACS Publications
Upon ionization of an atom or a molecule, another electron (or more) can be simultaneously
excited. These concurrently generated states are called “satellites”(or shakeup transitions) …

[HTML][HTML] Unphysical discontinuities, intruder states and regularization in GW methods

E Monino, PF Loos - The Journal of Chemical Physics, 2022 - pubs.aip.org
By recasting the non-linear frequency-dependent GW quasiparticle equation into a linear
eigenvalue problem, we explain the appearance of multiple solutions and unphysical …

[HTML][HTML] Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: Theory and application to GW and GF2

P Pokhilko, S Iskakov, CN Yeh, D Zgid - The Journal of Chemical …, 2021 - pubs.aip.org
One-particle Green's function methods can model molecular and solid spectra at zero or non-
zero temperatures. One-particle Green's functions directly provide electronic energies and …