Related papers: FEAST nonlinear eigenvalue algorithm for $GW$ quas…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
An efficient contour integral technique to approximate a cluster of nonlinear eigenvalues of a polynomial eigenproblem, circumventing certain large inversions from a linearization, is presented. It is applied to the nonlinear eigenproblem…
We present an approach for GW calculations of quasiparticle energies with quasi-quadratic scaling by approximating high-energy contributions to the Green's function in its Lehmann representation with effective stochastic vectors. The method…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
Quasi-degenerate eigenvalue problems are central to quantum chemistry and condensed-matter physics, where low-energy spectra often form manifolds of nearly degenerate states that determine physical properties. Standard quantum algorithms,…
Within the framework of many-body perturbation theory based on Green's functions, the $GW$ approximation has emerged as a pivotal method for computing quasiparticle energies and excitation spectra. However, its high computational cost and…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…
The calculation of a segment of eigenvalues and their corresponding eigenvectors of a Hermitian matrix or matrix pencil has many applications. A new density-matrix-based algorithm has been proposed recently and a software package FEAST has…
We present a detailed account of the GW space-time method. The method increases the size of systems whose electronic structure can be studied with a computational implementation of Hedin's GW approximation. At the heart of the method is a…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
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…
Over the years, Hedin's $GW$ self-energy has been proven to be a rather accurate and simple approximation to evaluate electronic quasiparticle energies in solids and in molecules. Attempts to improve over the simple $GW$ approximation, the…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
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…
We present a variant of the FEAST matrix eigensolver for solving restricted real and symmetric eigenvalue problems. The method is derived from a combination of a variant of the FEAST method, which employs two contour integrals per…
Efficient computer implementations of the GW approximation must approximate a numerically challenging frequency integral; the integral can be performed analytically, but doing so leads to an expensive implementation whose computational cost…