Related papers: Tensor hypercontraction for self-consistent vertex…
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric atom-centered orbital (NAO) basis set. We cast Hedin's…
Wavefunction-based quantum methods are some of the most accurate tools for predicting and analyzing the electronic structure of molecules, in particular for accounting for dynamical electron correlation. However, most methods of including…
In ab initio calculations of superconducting properties, the Coulomb repulsion is accounted for at the GW level and is usually computed in RPA, which amounts to neglecting vertex corrections both at the polarizability level and in the…
The band gaps of a few selected semiconductors/insulators are obtained from the self-consistent solution of the Hedin's equations. Two different schemes to include the vertex corrections are studied: (i) the vertex function of the…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…
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 on the finite-temperature Green's function formalism in which…
Diagrammatic perturbation theory is a powerful tool for the investigation of interacting many-body systems, the self-energy operator $\Sigma$ encoding all the variety of scattering processes. In the simplest scenario of correlated electrons…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
We adopt a broken-symmetry strategy for evaluating effective magnetic constants $J$ within the fully self-consistent GW method. To understand the degree of spin contamination present in broken-symmetry periodic solutions, we propose several…
The random-phase approximation with second-order screened exchange (RPA+SOSEX) is a model of electron correlation energy with two caveats: its accuracy depends on an arbitrary choice of mean field, and it scales as $\mathcal{O}(n^5)$…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
Tensor hypercontraction is a method that allows the representation of a high-rank tensor as a product of lower-rank tensors. In this paper, we show how tensor hypercontraction can be applied to both the electron repulsion integral (ERI)…
We present a high-order shifted Gegenbauer pseudospectral method (SGPM) to solve numerically the second-order one-dimensional hyperbolic telegraph equation provided with some initial and Dirichlet boundary conditions. The framework of the…
Relative free energy calculations are now widely used in academia and industry, but the accuracy is often limited by poor sampling of the complexes conformational ensemble. To address this, we have developed a novel method termed…
We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three {\em non-empirical}…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…