Related papers: Quasiparticle band structure based on a generalize…
The quasi-particle band structure and dielectric function for the so-called magic sequence SiGe$_2$Si$_2$Ge$_2$SiGe$_{12}$ (or $\alpha_{12}$) structure [PRL 108, 027401 (2012)] are calculated by many-body perturbation theory (MBPT) within…
We assess the validity of various exchange-correlation functionals for computing the structural, vibrational, dielectric, and thermodynamical properties of materials in the framework of density-functional perturbation theory (DFPT). We…
Group-IV monochalcogenides have attracted much attention due to their potential of ferroelectric and multiferroic properties. Recently, centrosymmetric gamma-phase GeSe in a double-layer honeycomb lattice has been theoretically predicted,…
We present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) $GW$ QP energies based on the kinetic energy of the corresponding orbital only. We parametrise the model for $G_0W_0$,…
The quasiparticle band structures of four polytypes 3C, 6H, 4H, and 2H of GaP, GaAs, GaSb, InP, InAs, and InSb are computed with high accuracy including spin-orbit interaction applying a recently developed approximate calculation scheme,…
We obtain the quasiparticle band structure of ABA and ABC-stacked graphene trilayers through ab initio density functional theory (DFT) and many-body quasiparticle calculations within the GW approximation. To interpret our results, we fit…
The electronic band structure of V$_2$O$_5$ is calculated using an all-electron quasiparticle self-consistent (QS) $GW$ method, including electron-hole ladder diagrams in the screening of $W$. The optical dielectric function calculated with…
We compare electronic structures of single FeSe layer films on SrTiO$_3$ substrate (FeSe/STO) and K$_x$Fe$_{2-y}$Se$_{2}$ superconductors obtained from extensive LDA and LDA+DMFT calculations with the results of ARPES experiments. It is…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the…
Evidence of strong coupling of quasiparticle excitations with gamma-vibration is shown to occur in transitional nuclei. High-spin band structures in [166,168,170,172]Er are studied by employing the recently developed multi-quasiparticle…
The measurement of quasiparticle scattering patterns on material surfaces using scanning tunneling microscopy (STM) is now an established technique for accessing the momentum-resolved electronic band structure of solids. However, since…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham…
The electronic band structure of SrTiO$_3$ is investigated in the all-electron QS$GW$ approximation. Unlike previous pseudopotential based QS$GW$ or single-shot $G_0W_0$ calculations, the gap is found to be significantly overestimated…
We report on a calculation of the quantized energy spectrum and quasiparticle eigenfunctions for low lying excitations in the mixed state of clean d-wave superconductors. Our study is based on an approximate analytical solution of the…
Computing the $GW$ quasiparticle bandstructure and Bethe-Salpeter Equation (BSE) absorption spectra for materials with spin-orbit coupling has commonly been done by treating $GW$ corrections and spin-orbit coupling as separate perturbations…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
We present ab initio quasiparticle self-energy calculations in crystalline GaAs for cases of intense electronic excitation (~ 10% of valence electrons excited into conduction band), relevant for high-intensity ultra-short pulsed laser…
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We…