Related papers: First-principles calculation of electronic excitat…
We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method allows for calculations of K-edge X-ray absorption spectra in…
We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
In this work the multistream quasiparticle model of collective electron excitations is used to study the energy-density distribution of collective quantum excitations in an interacting electron gas with arbitrary degree of degeneracy.…
The GW approximation for the electronic self-energy is an important tool for the quantitative prediction of excited states in solids, but its mathematical exploration is hampered by the fact that it must, in general, be evaluated…
Energetic electromagnetic fields produce a variety of elementary excitations in solids that can strongly modify their primary photoemission spectra. Such is the plasmon excitation or pumping mechanism which, although indirect, is very…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
Electroelastic waves in piezoelectric media are widely used in sensing and filtering applications. Despite extensive research, computing the guided wave dispersion remains challenging. This paper presents semi-analytical approaches based on…
We formulate and implement a spectral method for solving the Schrodinger equation, as it applies to quasi-one-dimensional materials and structures. This allows for computation of the electronic structure of important technological materials…
We herein investigate shock formation and particle acceleration processes for both protons and electrons in a quasi-parallel high-Mach-number collisionless shock through a long-term, large-scale particle-in-cell simulation. We show that…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
We formulate a Hartree-Fock-LAPW method for electronic band structure calculations. The method is based on the Hartree-Fock-Roothaan approach for solids with extended electron states and closed core shells where the basis functions of…
We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the…
The accurate ab initio simulation of molecules and periodic solids with diagrammatic perturbation theory is an important task in quantum chemistry, condensed matter physics, and materials science. In this article, we present the…
The strong mixing of close levels with two valence electrons in Be-like xenon greatly complicates ab initio QED calculations beyond the first-order approximation. Due to a strong interplay between the electron-electron correlation and QED…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
We study the spectral function of the homogeneous electron gas using many-body perturbation theory and the cumulant expansion. We compute the angle-resolved spectral function based on the GW approximation and the `GW plus cumulant'…
The concept of quasiparticles in solid-state physics is an extremely powerful way to describe complex many-body phenomena in terms of single particle excitations. Introducing a simple particle such as electron, e, hole, h, or a phonon, p,…
In this work we propose an efficient and accurate multi-scale optical simulation algorithm by applying a numerical version of slowly varying envelope approximation in FEM. Specifically, we employ the fast iterative method to quickly compute…