Recent developments in the PySCF program package

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http://hdl.handle.net/10138/332401

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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

Titel: Recent developments in the PySCF program package
Författare: 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
Upphovmannens organisation: Department of Chemistry
Datum: 2020-07-14
Språk: eng
Sidantal: 20
Tillhör serie: Journal of Chemical Physics
ISSN: 0021-9606
DOI: https://doi.org/10.1063/5.0006074
Permanenta länken (URI): http://hdl.handle.net/10138/332401
Abstrakt: 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.
Subject: COUPLED-CLUSTER METHOD
ELECTRIC-FIELD-GRADIENT
DENSITY-FUNCTIONAL CALCULATIONS
BATH CONFIGURATION-INTERACTION
TRANSITION-METAL-COMPLEXES
HARTREE-FOCK
ATOMIC ORBITALS
AB-INITIO
G-TENSOR
PERTURBATION-THEORY
114 Physical sciences
116 Chemical sciences
Referentgranskad: Ja
Användningsbegränsning: openAccess
Parallelpublicerad version: publishedVersion


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