Common workflows for computing material properties using different quantum engines

查看全文 作　　者：Sebastiaan [1]P.Huber;Emanuele [2]Bosoni;Marnik [1]Bercx;Jens [3,4]Bröder;Augustin [5]Degomme;Vladimir [2]Dikan;Kristjan [6]Eimre;Espen Flage-[7,8]Larsen;Alberto [2]Garcia;Luigi [5]Genovese;Dominik [9]Gresch;Conrad [10]Johnston;Guido [11]Petretto;Samuel [1]Poncé;Gian-Marco [11]Rignanese;Christopher [1]J.Sewell;Berend [12]Smit;Vasily [3,4]Tseplyaev;Martin [1]Uhrin;Daniel [3]Wortmann;Aliaksandr [1,12]V.Yakutovich;Austin [1]Zadoks;Pezhman Zarabadi-[13,14]Poor;Bonan [14,15]Zhu;Nicola [1]Marzari;Giovanni [1]Pizzi

机构地区：[1]Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL),École Polytechnique Fédérale de Lausanne,Lausanne,Switzerland;[2]Institut de Ciència de Materials de Barcelona,ICMAB-CSIC,Bellaterra,Spain;[3]Peter Grünberg Institut and Institute for Advanced Simulation,Forschungszentrum Jülich,Jülich,Germany;[4]Department of Physics,RWTH Aachen University,Aachen,Germany;[5]CEA,IRIG-MEM-L_Sim,Univ.Grenoble-Alpes,Grenoble,France;[6]Nanotech@surfaces Laboratory,Swiss Federal Laboratories for Materials Science and Technology(Empa),Dübendorf,Switzerland;[7]SINTEF Industry,Materials Physics,Oslo,Norway;[8]Department of Physics,University of Oslo,Oslo,Norway;[9]Microsoft Station Q,University of California,Santa Barbara,CA,USA;[10]Atomistic Simulation Centre,School of Mathematics and Physics,Queen’s University Belfast,Belfast,UK;[11]UCLouvain,Institut de la Matière Condensée et des Nanosciences(IMCN),Louvain-la-Neuve,Belgium;[12]Laboratory of Molecular Simulation(LSMO),Institut des sciences et ingénierie chimiques(ISIC),École Polytechnique Fédérale de Lausanne(EPFL)Valais,Sion,Switzerland;[13]Department of Chemistry,Claverton Down,University of Bath,Bath,UK;[14]The Faraday Institution,Didcot,UK;[15]Department of Chemistry,University College London,London,UK

出　　处：《npj Computational Materials》索引2021年第1期,共12页

基　　金：This work is supported by the MARVEL National Centre of Competence in Research(NCCR)funded by the Swiss National Science Foundation(grant agreement ID 51NF40-182892);by the European Union’s Horizon 2020 research and innovation program under Grant Agreement No.824143(European MaX Centre of Excellence“Materials design at the Exascale”)and Grant Agreement No.814487(INTERSECT project).We thank M.Giantomassi and J.-M.Beuken for their contributions in adding support for PseudoDojo tables to the aiida-pseudo(http://gffzz188fe103f8f1460asufv0vnpc9p956nk6.ffgz.tsg.suse.edu.cn/aiidateam/aiida-pseudo)plugin.We also thank X.Gonze,M.Giantomassi,M.Probert,C.Pickard,P.Hasnip,J.Hutter,M.Iannuzzi,D.Wortmann,S.Blügel,J.Hess,F.Neese,and P.Delugas for providing useful feedback on the various quantum engine implementations.S.P.acknowledges support from the European Unions Horizon 2020 Research and Innovation Programme,under the Marie Skłodowska-Curie Grant Agreement SELPH2D No.839217 and computer time provided by the PRACE-21 resources MareNostrum at BSC-CNS;E.F.-L.acknowledges the support of the Norwegian Research Council(project number 262339)and computational resources provided by Sigma2;P.Z.-P.thanks to the Faraday Institution CATMAT project(EP/S003053/1,FIRG016) for financial support;KE acknowledges the Swiss National Science Foundation(grant number 200020-182015);G.Pi.and K.E.acknowledge the swissuniversities“Materials Cloud”(project number 201-003).Work at ICMAB is supported by the Severo Ochoa Centers of Excellence Program(MICINN CEX2019-000917-S);by PGC2018-096955-B-C44(MCIU/AEI/FEDER,UE),and by GenCat 2017SGR1506;B.Z.thanks to the Faraday Institution FutureCat project(EP/S003053/1,FIRG017) for financial support;J.B.and V.T.acknowledge support by the Joint Lab Virtual Materials Design(JLVMD)of the Forschungszentrum Jülich. 摘　　要：The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation packages.This plurality of codes and methods is both a boon and a burden.While providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use them.We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification.We introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material properties.Each implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to nonexperts.All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure. 关键词：QUANTUM ROUTINE MATERIAL

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Common workflows for computing material properties using different quantum engines

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