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The ab initio calculation of quasiparticle (QP) energies is a technically andcomputationally challenging problem. In condensed matter physics the mostwidely used approach to determine QP energies is the GW approximation. Althoughthe GW method has been widely applied to many typical semiconductors andinsulators, its application to more complex compounds such as transition metaloxide perovskites has been comparatively rare, and its proper use is not wellestablished from a technical point of view. In this work, we have applied thesingle-shot G0W0 method to a representative set of transition metal oxideperovskites including 3d (SrTiO3, LaScO3, SrMnO3, LaTiO3, LaVO3, LaCrO3,LaMnO3, and LaFeO3), 4d (SrZrO3, SrTcO3, and Ca2RuO4) and 5d (SrHfO3, KTaO3 andNaOsO3) compounds with different electronic configurations, magnetic orderings,structural characteristics and bandgaps ranging from 0.1 to 6.1 eV. We discussthe proper procedure to obtain well converged QP energies and accurate bandgapswithin single-shot G0W0 by comparing the conventional approach based on anincremental variation of a specific set of parameters (number of bands, energycutoff for the plane-wave expansion and number of k-points and the basis-setextrapolation scheme [Phys. Rev. B 90, 075125 (2014)]. In addition, we haveinspected the difference between the adoption of norm-conserving and ultrasoftpotentials in GW calculations. A minimal statistical analysis indicates thatthe correlation of the GW data with the DFT gap is more robust than thecorrelation with the experimental gaps; moreover we identify the staticdielectric constant as alternative useful parameter for the approximation of GWgap in high-throughput automatic procedures. Finally, we compute the QP bandstructure and spectra within the random phase approximation and compare theresults with available experimental data.

Converged GW quasiparticle energies for transition metal oxide perovskites