Towards fully automated GW band structure calculations:What we can learn from 60.000 self-energy evaluationsTowards fully automated GW band structure calculations:What we can learn from 60.000 self-energy evaluations  

作　　者：Asbjørn Rasmussen Thorsten Deilmann Kristian SThygesen 

机构地区：[1]CAMD,Department of Physics,Technical University of Denmark,2800 Kongens Lyngby,Denmark [2]Center for Nanostructured Graphene(CNG),Technical University of Denmark,2800 Kongens Lyngby,Denmark [3]Institut für Festkörpertheorie,Westfälische Wilhelms-Universität Münster,48149 Münster,Germany

出　　处：《npj Computational Materials》2021年第1期189-197,共9页计算材料学（英文）

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;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).

摘　　要：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.

关 键 词：structure approximation weights 

分 类 号：TP31[自动化与计算机技术—计算机软件与理论]