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)e...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-wavebased 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(r^(2))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.展开更多
基金We acknowledge funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(Grant No.773122,LIMA)The Center for Nanostructured Graphene is sponsored by the Danish National Research Foundation,Project DNRF103+1 种基金This project has received funding in the European Union’s Horizon 2020 research and innovation program under the European Union’s Grant Agreement No.951786(NOMAD CoE)T.D.acknowledges financial support from the German Research Foundation(DFG Project No.DE 2749/2-1).
文摘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-wavebased 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(r^(2))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.
