Related papers: Simple eigenvalue-self-consistent $\bar{\Delta}GW_…
Pulsar Timing Array (PTA) searches for nHz gravitational-wave backgrounds (GWBs) typically model time-correlated noise by assuming a diagonal covariance in Fourier space, neglecting inter-frequency correlations introduced by the finite…
The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
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…
This paper is concerned with error estimates of the fully discrete generalized finite element method (GFEM) with optimal local approximation spaces for solving elliptic problems with heterogeneous coefficients. The local approximation…
For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…
Recently it was shown that the calculation of quasiparticle energies using the $G_0W_0$ approximation can be performed without computing explicitly any virtual electronic states, by expanding the Green function and screened Coulomb…
We propose a general framework to study the stability of the subspace spanned by $P$ consecutive eigenvectors of a generic symmetric matrix ${\bf H}_0$, when a small perturbation is added. This problem is relevant in various contexts,…
Photoelectron spectra of early $3d-$transition metal dioxide anions, ScO$_{2}^-$, TiO$_{2}^-$, VO$_{2}^-$, CrO$_{2}^-$, MnO$_{2}^-$, are calculated using semilocal and hybrid density functional theory (DFT) and many-body perturbation theory…
We evaluate the performances of ab initio GW calculations for the ionization energies and HOMO-LUMO gaps of thirteen gas phase molecules of interest for organic electronic and photovoltaic applications, including the C60 fullerene,…
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…
We present a nontrivial model system of interacting electrons that can be solved analytically in the GW approximation. We obtain the particle number from the GW Green's function strictly analytically, and prove that there is a genuine…
We present a code to simulate the propagation of GWs in a potential well in the time domain. Our code uses the finite element method (FEM) based on the publicly available code {\it deal.ii}. We test our code using a point source…
We present an approach to calculate the electronic structure for a range of materials using the quasiparticle self-consistent GW method with vertex corrections included in the screened Coulomb interaction W. This is achieved by solving the…
The single particle energies obtained in a Kohn--Sham density functional theory (DFT) calculation are generally known to be poor approximations to electron excitation energies that are measured in transport, tunneling and spectroscopic…
We describe a finite-field approach to compute density response functions, which allows for efficient $G_0W_0$ and $G_0W_0\Gamma_0$ calculations beyond the random phase approximation. The method is easily applicable to density functional…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
Accurate spectroscopic constants and electrical properties of small molecules are determined by means of W4 and post-W4 theories. For a set of 28 first- and second-row diatomic molecules for which very accurate experimental spectroscopic…
We investigate the lifetime of {\it d} holes in copper within a {\it first--principle} $GW$ approximation. At the $G_0W_0$ level the lifetime of the topmost {\it d} bands are in agreement with the experimental results and are four times…
We numerically compute eigenvalues of the non-self-adjoint Zakharov--Shabat problem in the semiclassical regime. In particular, we compute the eigenvalues for a Gaussian potential and compare the results to the corresponding (formal) WKB…
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…