Related papers: $GW$ vertex corrected calculations for molecular s…
The calculation of quasi-particle spectra based on the GW approximation is extended to systems of hundreds of atoms, thus expanding the size range of current approaches by more than one order of magnitude. This is achieved through an…
We propose a simple additive approach to simulate X-ray photoelectron spectra (XPS) of macromolecules based on the $GW$ method. Single-shot $GW$ ($G_0W_0$) is a promising technique to compute accurate core-electron binding energies (BEs).…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
The GW method is a many-body approach capable of providing quasiparticle bands for realistic systems spanning physics, chemistry, and materials science. Despite its power, GW is not routinely applied to large complex materials due to its…
This paper introduces a numerical scheme for time harmonic Maxwell's equations by using weak Galerkin (WG) finite element methods. The WG finite element method is based on two operators: discrete weak curl and discrete weak gradient, with…
The cumulant expansion of the Green's function is a computationally efficient beyond-$GW$ approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous $GW$ approximation of many-body…
Charged excitations of the oligoacene family of molecules, relevant for astrophysics and technological applications, are widely studied and therefore provide an excellent system for benchmarking theoretical methods. In this work, we…
We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
We present an accurate approach to compute X-ray photoelectron spectra based on the $GW$ Green's function method, that overcomes shortcomings of common density functional theory approaches. $GW$ has become a popular tool to compute valence…
The goal of this article is to clarify some misunderstandings and inappropriate claims made in [6] regarding the relation between the weak Galerkin (WG) finite element method and the hybridizable discontinuous Galerkin (HDG). In this paper,…
We present a novel hybrid quantum/classical (QM/MM) approach to the calculation of charged excitations in molecular solids based on the many-body Green's function $GW$ formalism. Molecules described at the $GW$ level are embedded into the…
We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids…
The Trefftz Discontinuous Galerkin (TDG) method is a technique for approximating the Helmholtz equation (or other linear wave equations) using piecewise defined local solutions of the equation to approximate the global solution. When…
Explicit analytic expressions for the electron self-energy and the vertex correction in quantum electrodynamics are derived at one loop using the recently proposed regularization scheme known as denominator regularization, assisted by its…
We propose a projected Wasserstein gradient descent method (pWGD) for high-dimensional Bayesian inference problems. The underlying density function of a particle system of WGD is approximated by kernel density estimation (KDE), which faces…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…
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…
The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…
We develop the embedding formalism for odd dimensional Dirac spinors in AdS and apply it to the (geodesic) Witten diagrams including fermionic degrees of freedom. We first show that the geodesic Witten diagram (GWD) with fermion exchange is…