Related papers: The $GW$ Approximation: A Quantum Chemistry Perspe…
The cumulant expansion is a powerful approach for including correlation effects in electronic structure calculations beyond the GW approximation. However, current implementations are incomplete since they ignore terms that lead to partial…
Knowledge of all correlation functions of a system is equivalent to solving the corresponding many-body problem. Already a finite set of correlation functions can be sufficient to describe a quantum many-body system if correlations…
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…
The question of which non-interacting Green's function "best" describes an interacting many-body electronic system is both of fundamental interest as well as of practical importance in describing electronic properties of materials in a…
We study within the many-body Green's function GW and Bethe-Salpeter formalisms the excitation energies of a paradigmatic model dipeptide, focusing on the four lowest-lying local and charge-transfer excitations. Our GW calculations are…
This paper examines the effectiveness of the Dyson-Schwinger (DS) equations as a calculational tool in quantum field theory. The DS equations are an infinite sequence of coupled equations that are satisfied exactly by the connected Green's…
We present results for many-body perturbation theory for the one-body Green's function at finite temperatures using the Matsubara formalism. Our method relies on the accurate representation of the single-particle states in standard Gaussian…
The fully self-consistent GW approximation is an established method for electronic structure calculations. Its most serious deficiency is known to be an incorrect prediction of the dielectric response. In this work we examine the GW…
The many-body problem can in general not be solved exactly, and one of the most prominent approximations is to build perturbation expansions. A huge variety of expansions is possible, which differ by the quantity to be expanded, the…
We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functional theory (DFT) fail drastically. The GW approach gives…
The many-body Green's function provides access to electronic properties beyond density functional theory level in ab inito calculations. In this manuscript, we propose a deep learning framework for predicting the finite-temperature Green's…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
We present the formalism and implementation of quasi-particle self-consistent GW (qsGW) and eigenvalue only quasi-particle self-consistent GW (evGW) adapted to standard quantum chemistry packages. Our implementation is benchmarked against…
We present a numerical integration scheme for evaluating the convolution of a Green's function with a screened Coulomb potential on the real axis in the GW approximation of the self energy. Our scheme takes the zero broadening limit in…
The Green's function method has applications in several fields in Physics, from classical differential equations to quantum many-body problems. In the quantum context, Green's functions are correlation functions, from which it is possible…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
The problem of the microscopic description of excited states of the even-even open-shell atomic nuclei is considered. A model is formulated which allows one to go beyond the quasiparticle random phase approximation. The physical content of…
The Bethe-Salpeter equation (BSE) combined with the Green's function GW method has successfully transformed into a robust computational tool to describe light-matter interactions and excitation spectra for molecules, solids, and materials…
The many-body perturbation theory within the $GW$ approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-scale systems is, however, impeded by its high computational…
A method to implement the many-body Green function formalism in the GW approximation for infinite non periodic systems is presented. It is suitable to treat systems of known ``asymptotic'' properties which enter as boundary conditions,…