Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows  

作　　者：Miki Bonacci Junfeng Qiao Nicola Spallanzani Antimo Marrazzo Giovanni Pizzi Elisa Molinari Daniele Varsano Andrea Ferretti Deborah Prezzi 

机构地区：[1]FIM Department,University of Modena and Reggio Emilia,Via Campi 213/a,Modena,Italy [2]S3 Center,Istituto Nanoscienze,CNR,Via Campi 213/a,Modena,Italy [3]Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL),École Polytechnique Fédérale de Lausanne,CH-1015 Lausanne,Switzerland [4]Dipartimento di Fisica,Universitàdi Trieste,I-34151 Trieste,Italy [5]Laboratory for Materials Simulations(LMS),Paul Scherrer Institut(PSI),CH-5232 Villigen PSI,Switzerland

出　　处：《npj Computational Materials》2023年第1期1609-1618,共10页计算材料学（英文）

基　　金：This work was supported by:the Centre of Excellence“MaX-Materials Design at the Exascale”funded by European Union(H2020-EINFRA-2015-1,Grant No.676598,H2020-INFRAEDI-2018-1,Grant No.824143,HORIZON-EUROHPC-JU-2021-COE-1,Grant No.101093324);the European Union’s Horizon 2020 research and innovation program(BIG-MAP,Grant No.957189,also part of the BATTERY 2030+initiative,Grant No.957213);SUPER(Supercomputing Unified Platform-Emilia-Romagna)from Emilia-Romagna PORFESR 2014-2020 regional funds;the Italian national program PRIN20172017BZPKSZ“Excitonic insulator in two-dimensional long-range interacting systems”;the ICSC-Centro Nazionale di Ricerca in High Performance Computing,Big Data and Quantum Computing,funded by European Union-NextGenerationEU-PNRR,Missione 4 Componente 2 Investimento 1.4;the Swiss National Science Foundation(SNSF)Project Funding(Grant No.200021E_206190“FISH4DIET”);NCCR MARVEL,a National Centre of Competence in Research,funded by the Swiss National Science Foundation(Grant No.205602).Computational time on the Marconi100 and Galileo100 machines at CINECA was provided by the Italian ISCRA program.

摘　　要：The automation of ab initio simulations is essential in view of performing high-throughput(HT)computational screenings oriented to the discovery of novel materials with desired physical properties.In this work,we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory(DFT),in order to automate many-body perturbation theory(MBPT)calculations.Notably,an algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided,together with its implementation in a fully automated framework.This is accompanied by an automatic GW band interpolation scheme based on maximally localized Wannier functions,aiming at a reduction of the computational burden of quasiparticle band structures while preserving high accuracy.The proposed developments are validated on a set of representative semiconductor and metallic systems.

关 键 词：properties PERTURBATION THEORY 

分 类 号：TP39[自动化与计算机技术—计算机应用技术]