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 prop...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.展开更多
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)+4 种基金SUPER(Supercomputing Unified Platform-Emilia-Romagna)from Emilia-Romagna PORFESR 2014-2020 regional fundsthe 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 1.4the 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.
文摘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.
