Related papers: Quasiparticle self-consistent GW method based on t…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
Quark-gluon plasma (QGP), when viewed at length scales of order the inverse of its temperature, behaves as a strongly-coupled liquid. However, when it is probed with sufficiently high momentum transfer, asymptotic freedom mandates the…
The binding energy and the corresponding wave function of excitons in GaAs-based finite square quantum wells (QWs) are calculated by the direct numerical solution of the three-dimensional Schroedinger equation. The precise results for the…
The GW approximation of many-body perturbation theory is an accurate method for computing electron addition and removal energies of molecules and solids. In a canonical implementation, however, its computational cost is $O(N^4)$ in the…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
The quasi-particle model of quark gluon plasma (QGP) is revisited here with thermodynamically consistent formalism, different from earlier studies, without the need of temperature dependent bag constant as well as other effects such as…
We revisit the collocation method of Manzhos and Carrington (J. Chem. Phys. 145, 224110, 2016) in which a distributed localized (e.g., Gaussian) basis is used to set up a generalized eigenvalue problem to compute the eigenenergies and…
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…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
We present a machine learning (ML) framework that predicts $G_0W_0$ quasiparticle energies across molecular dynamics (MD) trajectories with high accuracy and efficiency. Using only DFT-derived mean-field eigenvalues and exchange-correlation…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
Microwave heating of a high-temperature plasma confined in a large-scale open magnetic trap, including all important wave effects like diffraction, absorption, dispersion and wave beam aberrations, is described for the first time within the…
The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…
Quasiparticle spectra of potentially half-metallic Co2MnSi and Co2FeSi Heusler compounds have been calculated within the one-shot GW approximation in an all-electron framework without adjustable parameters. For Co2FeSi the many-body…
Self-consistent solutions of Hedin's diagrammatic theory equations (HE) for the two-site Hubbard Model (HM) have been studied. They have been found for three-point vertices of increasing complexity ($\Gamma=1$ (GW approximation),…
We discuss the implementation of quasiparticle calculations for point defects on semiconductor surfaces and, as a specific example, present an ab initio study of the electronic structure of the As vacancy in the +1 charge state on the…
Full charge self-consistence (CSC) over the electron density has been implemented into the local density approximation plus dynamical mean-field theory (LDA+DMFT) scheme based on a full-potential linear muffin-tin orbital method (FP-LMTO).…
We describe the screened Korringa-Kohn-Rostoker (KKR) method and the third-generation linear muffin-tin orbital (LMTO) method for solving the single-particle Schroedinger equation for a MT potential. The simple and popular formalism which…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
The thermomagnetic behavior of quark-gluon plasma has recently received a lot of attention. In this work, we make use of the extended self-consistent quasiparticle model to study the thermodynamic properties of magnetized (2+1) flavor…