Comparing Self-Consistent GW and Vertex-Corrected G0W0 (G0W0Γ) Accuracy for Molecular Ionization Potentials
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 …
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
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 …
Connections and performances of Green's function methods for charged and neutral excitations
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 …
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
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 …
body perturbation theory: the well-known GW self-energy, as well as the particle–particle …
Low-Order Scaling G0W0 by Pair Atomic Density Fitting
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 …
(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
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 …
motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G …
[HTML][HTML] Full-frequency GW without frequency
Efficient computer implementations of the GW approximation must approximate a
numerically challenging frequency integral; the integral can be performed analytically, but …
numerically challenging frequency integral; the integral can be performed analytically, but …
Self-consistency in formalism leading to quasiparticle-quasiparticle couplings
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 …
iteratively compute the self-energy Σ of any dynamically correlated interacting system …
Can GW handle multireference systems?
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 …
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 …
neutral excitation spectra in molecules using Bethe–Salpeter equation methods. A Hartree …