Recent developments in the PySCF program package

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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

Title: Recent developments in the PySCF program package
Author: 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
Contributor: University of Helsinki, Department of Chemistry
Date: 2020-07-14
Language: eng
Number of pages: 20
Belongs to series: Journal of Chemical Physics
ISSN: 0021-9606
URI: http://hdl.handle.net/10138/332401
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.
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
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