Recent developments in the Py SCF program package
Article Swipe
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 J. Koh
,
Peter Koval
,
Susi Lehtola
,
Zhendong Li
,
Junzi Liu
,
Narbe Mardirossian
,
James McClain
,
Mário 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 F. White
,
James Whitfield
,
Mark J. Williamson
,
Sebastian Wouters
,
Jun Yang
,
Jason M. Yu
,
Tianyu Zhu
,
Timothy C. Berkelbach
,
Sandeep Sharma
,
Alexander Yu. Sokolov
,
Garnet Kin‐Lic Chan
·
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1063/5.0006074
YOU?
·
· 2020
· Open Access
·
· DOI: https://doi.org/10.1063/5.0006074
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.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1063/5.0006074
- https://aip.scitation.org/doi/pdf/10.1063/5.0006074
- OA Status
- bronze
- Cited By
- 964
- References
- 165
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3007178273
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3007178273Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1063/5.0006074Digital Object Identifier
- Title
-
Recent developments in the P
y SCF program packageWork title - Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2020Year of publication
- Publication date
-
2020-07-09Full publication date if available
- Authors
-
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 J. Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James McClain, Mário 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 F. White, James Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Yu. Sokolov, Garnet Kin‐Lic ChanList of authors in order
- Landing page
-
https://doi.org/10.1063/5.0006074Publisher landing page
- PDF URL
-
https://aip.scitation.org/doi/pdf/10.1063/5.0006074Direct link to full text PDF
- Open access
-
YesWhether a free full text is available
- OA status
-
bronzeOpen access status per OpenAlex
- OA URL
-
https://aip.scitation.org/doi/pdf/10.1063/5.0006074Direct OA link when available
- Concepts
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Workflow, Python (programming language), Computer science, Quantum chemistry, Software engineering, Computational science, Systems engineering, Chemistry, Molecule, Programming language, Database, Engineering, Supramolecular chemistry, Organic chemistryTop concepts (fields/topics) attached by OpenAlex
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964Total citation count in OpenAlex
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2025: 302, 2024: 272, 2023: 173, 2022: 128, 2021: 67Per-year citation counts (last 5 years)
- References (count)
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165Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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