Related papers: GW method applied to localized 4f electron systems

For materials which are incorrectly predicted by density functional theory to be metallic, an iterative procedure must be adopted in order to perform GW calculations. In this paper we test two iterative schemes based on the quasi-particle…

The self-consistent Theory of Finite Fermi Systems based on the Energy Density Functional by Fayans et al. with the set DF3-a of parameters fixed previously is used to calculate three kinds of quadrupole moments. At first, we examined…

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical…

We have investigated the group 14 nitrides (M$_3$N$_4$) in the spinel phase ($\gamma$-M$_3$N$_4$ with M= C, Si, Ge and Sn) and $\beta$ phase ($\beta$-M$_3$N$_4$ with M= Si, Ge and Sn) using density functional theory with the local density…

We present and benchmark a self-energy approach for quasiparticle energy calculations that goes beyond Hedin's $GW$ approximation by adding the full second-order self-energy (FSOS-$W$) contribution. The FSOS-$W$ diagram involves two…

A quasi-two-dimensional (Q2D) electron liquid (EL) is formed at the interface of a semiconductor heterojunction. For an accurate characterization of the Q2D EL, many-body effects need to be taken into account beyond the random phase…

The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…

GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…

We consider the singularly perturbed fourth-order boundary value problem $\varepsilon ^{2}\Delta ^{2}u-\Delta u=f $ on the unit square $\Omega \subset \mathbb{R}^2$, with boundary conditions $u = \partial u / \partial n = 0$ on $\partial…

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…

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…

This study presents a self-consistent, quantum-informed model for the decay dynamics of localized surface plasmons (LSPs) in spherical metal nanoparticles (NPs), described as plasmonic quasi-particles (PQPs). By bridging classical…

The quasiparticle effective mass $m^*$ of the three-dimensional uniform electron gas (UEG) is a fundamental Fermi-liquid parameter whose value and density dependence have remained controversial for decades. Using renormalized perturbation…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and…

We present results of a theoretical study of a prototypical weak ferromagnet ZrZn$_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained…

A quantum-field approach for describing many-particle Fermi systems at finite temperatures and with spontaneously broken symmetry has been proposed. A generalized model of self-consistent field (SCF), which allows one to describe the states…

We present the expression for the quasiparticle vertex function $\Gamma^{\omega }(K_{F},P_{F})$ (proportional to the Landau function) in a 2D Fermi liquid (FL) near a $T=0$ instability towards antiferromagnetism. Previous studies have found…

We introduce a method that allows for the calculation of quasi-particle spectra in the GW approximation, yet avoiding any explicit reference to empty one-electron states. This is achieved by expressing the irreducible polarizability…

Using scanning tunneling microscopy (STM), low energy electron diffraction (LEED), and density functional theory (DFT), we demonstrate the formation of quasicrystalline gallium adlayer on icosahedral ($i$)-Al-Pd-Mn. Quasiperiodic motifs are…