相关论文: Self-consistency and vertex corrections beyond the…

Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…

We propose an approach for investigating the many body effects on phonon spectrum in an electron-phonon coupled system by taking into account the electron self-energy and vertex corrections which respect the Ward identity representing the…

We address the problem of bounding rigorously the errors in the numerical solution of the Kohn-Sham equations due to (i) the finiteness of the basis set, (ii) the convergence thresholds in iterative procedures, (iii) the propagation of…

The aim of this note is to present a self-contained proof of the fact that a function can be approximated using a linear combination of Gaussian coherent states, with a number of terms controlled in terms of the smoothness and of the decay…

The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…

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…

A realization of a graph $G=(V,E)$ is a map $v\colon V\to\Bbb R^d$ that assigns to each vertex a point in $d$-dimensional Euclidean space. We study graph realizations from the perspective of representation theory (expressing certain…

We investigate the influence of self-energy diagrams beyond the two-particle vertex level within dual fermion theory. Specifically, we calculate the local three-particle vertex and construct from it selected dual fermion self-energy…

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…

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

We present an approach to calculate the optical absorption spectra that combines the quasiparticle self-consistent GW method [Phys. Rev. B, 76 165106 (2007)] for the electronic structure with the solution of the ladder approximation to the…

We report the first quasiparticle calculations of the newly observed wurtzite polymorph of InAs and GaAs. The calculations are performed in the GW approximation using plane waves and pseudopotentials. For comparison we also report the study…

In this work, we benchmark tensor hypercontraction (THC)-accelerated fully self-consistent $GW$ (sc$GW$) and vertex-corrected self-consistent $GW$ (sc$GW\Gamma$) methods for predicting molecular first ionization potentials (IPs). The vertex…

The quasiparticle band structures of 3d transition metals, ferromagnetic Fe, Ni and paramagnetic Cu, are calculated by the GW approximation. The width of occupied 3d valence band, which is overestimated in the LSDA, is in good agreement…

We benchmark many-body perturbation theory against density functional theory (DFT) for the band gaps of solids. We systematically compare four $GW$ variants $-$ $G_{0}W_{0}$ using the Godby-Needs plasmon-pole approximation…

The analytic continuation of the GW self-energy from the imaginary to the real energy axis is a central difficulty for approaches exploiting the favourable properties of response functions at imaginary frequencies. Within a scheme merging…

This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…

A connected undirected graph $G = (V,E)$ is lower conformally rigid if uniform edge weights maximize the second smallest Laplacian eigenvalue $\lambda_2(w)$ over all normalized edge weights $w$, and upper conformally rigid if uniform edge…

The total energy and electron addition and removal spectra can in principle be obtained exactly from the one-body Green's function. In practice, the Green's function is obtained from an approximate self-energy. In the framework of many-body…

Another way to evaluate the spectral-correlation properties of thermal fields of solids is suggested. Such a method takes into account detailed structure of the interface transition layer separating one bulk region from those of the vacuum…