Recent developments in the PySCF program package

Show simple item record Sun, Qiming Zhang, Xing Banerjee, Samragni Bao, Peng Barbry, Marc Blunt, Nick S. Bogdanov, Nikolay A. Booth, George H. Chen, Jia Cui, Zhi-Hao Eriksen, Janus Juul Gao, Yang Guo, Sheng Hermann, Jan Hermes, Matthew R. Koh, Kevin Koval, Peter Lehtola, Susi Li, Zhendong Liu, Junzi Mardirossian, Narbe McClain, James D. Motta, Mario Mussard, Bastien Pham, Hung Q. Pulkin, Artem Purwanto, Wirawan Robinson, Paul J. Ronca, Enrico Sayfutyarova, Elvira Scheurer, Maximilian Schurkus, Henry F. Smith, James E. T. Sun, Chong Sun, Shi-Ning Upadhyay, Shiv Wagner, Lucas K. Wang, Xiao White, Alec Whitfield, James Daniel Williamson, Mark J. Wouters, Sebastian Yang, Jun Yu, Jason M. Zhu, Tianyu Berkelbach, Timothy C. Sharma, Sandeep Sokolov, Alexander Chan, Garnet Kin-Lic 2021-07-13T22:40:16Z 2021-12-18T03:45:55Z 2020-07-14
dc.identifier.citation Sun , Q , Zhang , X , Banerjee , S , Bao , P , Barbry , M , Blunt , N S , Bogdanov , N A , Booth , G H , Chen , J , Cui , Z-H , Eriksen , J J , Gao , Y , Guo , S , Hermann , J , Hermes , M R , Koh , K , Koval , P , Lehtola , S , Li , Z , Liu , J , Mardirossian , N , McClain , J D , Motta , M , Mussard , B , Pham , H Q , Pulkin , A , Purwanto , W , Robinson , P J , Ronca , E , Sayfutyarova , E , Scheurer , M , Schurkus , H F , Smith , J E T , Sun , C , Sun , S-N , Upadhyay , S , Wagner , L K , Wang , X , White , A , Whitfield , J D , Williamson , M J , Wouters , S , Yang , J , Yu , J M , Zhu , T , Berkelbach , T C , Sharma , S , Sokolov , A & Chan , G K-L 2020 , ' Recent developments in the PySCF program package ' , Journal of Chemical Physics , vol. 153 , no. 2 , 024109 .
dc.identifier.other PURE: 142928725
dc.identifier.other PURE UUID: 150b1a6a-c8fd-4dba-aa69-f986bd420271
dc.identifier.other WOS: 000551896400001
dc.identifier.other ORCID: /0000-0001-6296-8103/work/79517426
dc.description.abstract PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science. Published under license by AIP Publishing. en
dc.format.extent 20
dc.language.iso eng
dc.relation.ispartof Journal of Chemical Physics
dc.rights.uri info:eu-repo/semantics/openAccess
dc.subject HARTREE-FOCK
dc.subject AB-INITIO
dc.subject G-TENSOR
dc.subject 114 Physical sciences
dc.subject 116 Chemical sciences
dc.title Recent developments in the PySCF program package en
dc.type Article
dc.contributor.organization Department of Chemistry
dc.description.reviewstatus Peer reviewed
dc.relation.issn 0021-9606
dc.rights.accesslevel openAccess
dc.type.version publishedVersion

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