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Recent developments in the PySCF program package

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 enab...

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Main Authors: Sun, Qiming (Author) , Zhang, Xing (Author) , Banerjee, Samragni (Author) , Bao, Peng (Author) , Barbry, Marc (Author) , Blunt, Nick S. (Author) , Bogdanov, Nikolay A. (Author) , Booth, George H. (Author) , Chen, Jia (Author) , Cui, Zhi-Hao (Author) , Eriksen, Janus J. (Author) , Gao, Yang (Author) , Guo, Sheng (Author) , Hermann, Jan (Author) , Hermes, Matthew R. (Author) , Koh, Kevin (Author) , Koval, Peter (Author) , Lehtola, Susi (Author) , Li, Zhendong (Author) , Liu, Junzi (Author) , Mardirossian, Narbe (Author) , McClain, James D. (Author) , Motta, Mario (Author) , Mussard, Bastien (Author) , Pham, Hung Q. (Author) , Pulkin, Artem (Author) , Purwanto, Wirawan (Author) , Robinson, Paul J. (Author) , Ronca, Enrico (Author) , Sayfutyarova, Elvira R. (Author) , Scheurer, Maximilian (Author) , Schurkus, Henry F. (Author) , Smith, James E. T. (Author) , Sun, Chong (Author) , Sun, Shi-Ning (Author) , Upadhyay, Shiv (Author) , Wagner, Lucas K. (Author) , Wang, Xiao (Author) , White, Alec (Author) , Whitfield, James Daniel (Author) , Williamson, Mark J. (Author) , Wouters, Sebastian (Author) , Yang, Jun (Author) , Yu, Jason M. (Author) , Zhu, Tianyu (Author) , Berkelbach, Timothy C. (Author) , Sharma, Sandeep (Author) , Sokolov, Alexander Yu. (Author) , Chan, Garnet Kin-Lic (Author)
Format: Article (Journal)
Language:English
Published: 9 July 2020
In: The journal of chemical physics
Year: 2020, Volume: 153, Issue: 2, Pages: 024109
ISSN:1089-7690
DOI:10.1063/5.0006074
Online Access:Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0006074
Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0006074
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Author Notes:Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus J. Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira R. Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, and Garnet Kin-Lic Chan
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Summary: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.
Item Description:Gesehen am 10.11.2020
Physical Description:Online Resource
ISSN:1089-7690
DOI:10.1063/5.0006074

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