Recent developments in the PySCF program package

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dc.contributor.author Sun, Qiming
dc.contributor.author Zhang, Xing
dc.contributor.author Banerjee, Samragni
dc.contributor.author Bao, Peng
dc.contributor.author Barbry, Marc
dc.contributor.author Blunt, Nick S.
dc.contributor.author Bogdanov, Nikolay A.
dc.contributor.author Booth, George H.
dc.contributor.author Chen, Jia
dc.contributor.author Cui, Zhi-Hao
dc.contributor.author Eriksen, Janus Juul
dc.contributor.author Gao, Yang
dc.contributor.author Guo, Sheng
dc.contributor.author Hermann, Jan
dc.contributor.author Hermes, Matthew R.
dc.contributor.author Koh, Kevin
dc.contributor.author Koval, Peter
dc.contributor.author Lehtola, Susi
dc.contributor.author Li, Zhendong
dc.contributor.author Liu, Junzi
dc.contributor.author Mardirossian, Narbe
dc.contributor.author McClain, James D.
dc.contributor.author Motta, Mario
dc.contributor.author Mussard, Bastien
dc.contributor.author Pham, Hung Q.
dc.contributor.author Pulkin, Artem
dc.contributor.author Purwanto, Wirawan
dc.contributor.author Robinson, Paul J.
dc.contributor.author Ronca, Enrico
dc.contributor.author Sayfutyarova, Elvira
dc.contributor.author Scheurer, Maximilian
dc.contributor.author Schurkus, Henry F.
dc.contributor.author Smith, James E. T.
dc.contributor.author Sun, Chong
dc.contributor.author Sun, Shi-Ning
dc.contributor.author Upadhyay, Shiv
dc.contributor.author Wagner, Lucas K.
dc.contributor.author Wang, Xiao
dc.contributor.author White, Alec
dc.contributor.author Whitfield, James Daniel
dc.contributor.author Williamson, Mark J.
dc.contributor.author Wouters, Sebastian
dc.contributor.author Yang, Jun
dc.contributor.author Yu, Jason M.
dc.contributor.author Zhu, Tianyu
dc.contributor.author Berkelbach, Timothy C.
dc.contributor.author Sharma, Sandeep
dc.contributor.author Sokolov, Alexander
dc.contributor.author Chan, Garnet Kin-Lic
dc.date.accessioned 2021-07-13T22:40:16Z
dc.date.available 2021-12-18T03:45:55Z
dc.date.issued 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 . https://doi.org/10.1063/5.0006074
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.identifier.uri http://hdl.handle.net/10138/332401
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 COUPLED-CLUSTER METHOD
dc.subject ELECTRIC-FIELD-GRADIENT
dc.subject DENSITY-FUNCTIONAL CALCULATIONS
dc.subject BATH CONFIGURATION-INTERACTION
dc.subject TRANSITION-METAL-COMPLEXES
dc.subject HARTREE-FOCK
dc.subject ATOMIC ORBITALS
dc.subject AB-INITIO
dc.subject G-TENSOR
dc.subject PERTURBATION-THEORY
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.doi https://doi.org/10.1063/5.0006074
dc.relation.issn 0021-9606
dc.rights.accesslevel openAccess
dc.type.version publishedVersion
dc.identifier.url https://arxiv.org/pdf/2002.12531

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