Abstract
We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal structures and 52 chemical elements. The band structures contain a total of 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G0W0@PBE calculations with full frequency integration. We investigate the distribution of key quantities, like the QP self-energy corrections and QP weights, and explore their dependence on chemical composition and magnetic state. The linear QP approximation is identified as a significant error source and we propose schemes for controlling and drastically reducing this error at low computational cost. We analyze the reliability of the 1/N basis set extrapolation and find that is well-founded with a narrow distribution of coefficients of determination (r2) peaked very close to 1. Finally, we explore the accuracy of the scissors operator approximation and conclude that its validity is very limited. Our work represents a step towards the development of automatized workflows for high-throughput G0W0 band structure calculations for solids.
Highlights
In computational materials science, the high-throughput mode of operation is becoming increasingly popular[1]
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Summary
The high-throughput mode of operation is becoming increasingly popular[1]. The high-throughput screening studies and the generation of materials databases, have been based on density functional theory (DFT) at the level of the generalized gradient approximation (GGA). While DFT is fairly accurate for structural parameters and other properties related to the electronic ground state, it is well known that electronic band structures, in particular the size of band gaps, are not well reproduced by most xc-functionals[18]. The high complexity of GW calculations is due to several factors including (i) The basic quantities of the theory, i.e., the Greens function (G) and screened Coulomb interaction (W) are dynamical quantities that depend on time/frequency. (iii) The basic quantities are two-point functions in real space (or reciprocal space) that couple states at different k-points This leads to large memory requirements and makes it unfeasible to fully converge
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