Related papers: Local Self-Energy Approach For Electronic Structur…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…
In this paper, we construct an efficient numerical scheme for full-potential electronic structure calculations of periodic systems. In this scheme, the computational domain is decomposed into a set of atomic spheres and an interstitial…
We derive a discrete spectral representation of the single-particle self-energy using a discrete evaluation of Kugler's symmetric improved estimator. Our construction can be used on both the real and the complex (Matsubara) frequency axis.…
A method of the self-consistent calculation of the thermodynamical and correlation functions is presented. This approach is based on the GRPA (generalized random phase approximation) scheme with the inclusion of the mean field corrections.…
In the report submitted here, an elementary formula is presented that allows calculation of the fine structure constant, derived on the basis of the unified theory of the electromagnetic and gravitational field elaborated by the author.…
A new method of solution to the local spin density approximation to the electronic Schr\"{o}dinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
The present work demonstrates a robust protocol for probing localized electronic structure in condensed-phase systems, operating in terms of a recently proposed theory for decomposing the results of Kohn-Sham density functional theory in a…
We construct local (in time) strong solutions in {$H^s(\mathbb{R}^3)$, $s>3/2$} and global weak solutions with finite energy for both the Pauli-Darwin and the Pauli-Poisswell systems. These are the first rigorous results on local and global…
The vertex function ($\Gamma$) within the Green's function formalism encapsulates information about all higher-order electron-electron interaction beyond those mediated by density fluctuations. Herein, we present an efficient approach that…
We describe an implementation of Hedin's GW approximation for molecules and clusters, the complexity of which scales as O(N^3) with the number of atoms. Our method is guided by two strategies: i) to respect the locality of the underlying…
Full-potential electronic structure calculations for periodic systems retain the Coulomb singularity at the nuclei, which induces cusp behavior of the orbitals near the nuclei while leaving the interstitial region smooth. This multiscale…
In this paper, we investigate the electron self-energy and effective mass in a single heterostructure using Green-function method. Numerical calculations of the electron self-energy and effective mass for GaAs/AlAs heterostructure are…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
We evaluate the electronic self-energy Sigma(E) at an Al(111) surface using the GW space-time method. This self-energy automatically includes the image potential V_{im} not present in any local-density approximation for exchange and…
A problem of self-energy and self-force for a charged point-like particle in a higher dimensional homogeneous gravitational field is considered. We study two cases, when a particle has usual electric charge and a case when it has a scalar…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
In this paper, we study the numerical stabilization of a 1D system of two wave equations coupled by velocities with an internal, local control acting on only one equation. In the theoretical part of this study, we distinguished two cases.…