Related papers: Re-examining the electronic structure of germanium…

The linear combination of atomic orbitals (LCAO) is a standard method for studying solids and molecules, it is also known as the tight$-$binding (TB) method. In most of the implementations only the basis set and the coupling constants are…

We present a first-stage study of the effect of using knowledge from electromagnetic (EM) observations in the gravitational wave (GW) data analysis of Galactic binaries that are predicted to be observed by the new Laser Interferometer Space…

The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…

We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…

We use first-principles calculations based on many-body perturbation theory to investigate the near-edge electronic and optical properties of \b{eta}-Ga2O3. The fundamental band gap is indirect, but the minimum direct gap is only 29 meV…

Diagrammatic extensions of dynamical mean field theory (DMFT) such as the dynamical vertex approximation (D$\Gamma$A) allow us to include non-local correlations beyond DMFT on all length scales and proved their worth for model calculations.…

In this contribution I discuss a recent proposal of a novel action for lattice gauge theory for finite systems, which accommodates non-periodic spatial boundary conditions. Drawing on the summation-by-parts formulation of finite differences…

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…

We present Standard Model predictions for the complete set of phenomenologically relevant electroweak precision pseudo-observables related to the Z-boson: the leptonic and bottom-quark effective weak mixing angles $\sin^2\theta_{\rm…

An analytical method for diffraction of a plane electromagnetic wave at periodically-modulated graphene sheet is presented. Both interface corrugation and periodical change in the optical conductivity are considered. Explicit expressions…

We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as…

A detailed level collisional-radiative model of the E1 transition spectrum of Ca-like W$^{54+}$ ion has been constructed. All the necessary atomic data has been calculated by relativistic configuration interaction (RCI) method with the…

During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…

Deep level transient spectroscopy shows that defects created by alpha irradiation of germanium are annealed by low energy plasma ions up to a depth of several thousand lattice units. The plasma ions have energies of 2-8eV and therefore can…

Here we report on Landau level spectroscopy of an epitaxially grown thin film of the topological insulator Sb2Te3, complemented by ellipsometry and magneto-transport measurements. The observed response suggests that Sb2Te3 is a direct-gap…

A first-principles computational study is presented of various phases of LiAlO$_2$.The $\beta$ and $\gamma$ tetrahedral phases are found to be very close in energy with the $\gamma$ phase having the lowest energy. The octahedral $\alpha$…

Hydrogenation has proven to be an effective tool to open the bandgap of graphene. In the present density functional study we demonstrate that single-side-hydrogenated graphene is a semiconductor with an indirect bandgap of 1.89 eV, in…

We test the performance of self-consistent GW and several representative implementations of vertex corrected G0W0 (G0W0{\Gamma}). These approaches are tested on benchmark data sets covering full valence spectra (first ionization potentials…

We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…

An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…