publication . Preprint . 2014

Convergence of quasiparticle self-consistent GW calculations of transition metal monoxides

Das, Suvadip; Coulter, John E.; Manousakis, Efstratios;
Open Access English
  • Published: 29 Sep 2014
Abstract
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a function of the QPscGW iterations, and we compare the converged outputs obtained from different starting wavefunctions. We find that the convergence is slow and that a one-sh...
Subjects
arXiv: Condensed Matter::Strongly Correlated Electrons
free text keywords: Condensed Matter - Strongly Correlated Electrons
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