Published July 14, 2020
| Published + Submitted
Journal Article
Open
Recent developments in the PySCF program package
- Creators
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Sun, Qiming
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Zhang, Xing
- Banerjee, Samragni
- Bao, Peng
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Barbry, Marc
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Blunt, Nick S.
- Bogdanov, Nikolay A.
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Booth, George H.
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Chen, Jia
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Cui, Zhi-Hao
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Eriksen, Janus J.
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Gao, Yang
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Guo, Sheng
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Hermann, Jan
- Hermes, Matthew R.
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Koh, Kevin
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Koval, Peter
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Lehtola, Susi
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Li, Zhendong
- Liu, Junzi
- Mardirossian, Narbe
- McClain, James D.
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Motta, Mario
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Mussard, Bastien
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Pham, Hung Q.
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Pulkin, Artem
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Purwanto, Wirawan
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Robinson, Paul J.
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Ronca, Enrico
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Sayfutyarova, Elvira R.
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Scheurer, Maximilian
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Schurkus, Henry F.
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Smith, James E. T.
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Sun, Chong
- Sun, Shi-Ning
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Upadhyay, Shiv
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Wagner, Lucas K.
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Wang, Xiao
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White, Alec
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Whitfield, James Daniel
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Williamson, Mark J.
- Wouters, Sebastian
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Yang, Jun
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Yu, Jason M.
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Zhu, Tianyu
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Berkelbach, Timothy C.
- Sharma, Sandeep
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Sokolov, Alexander Yu.
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Chan, Garnet Kin-Lic
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.
Additional Information
© 2020 Published under license by AIP Publishing. Submitted: 27 February 2020; Accepted: 15 June 2020; Published Online: 9 July 2020. This article is part of the JCP Special Topic on Electronic Structure Software. As a large package, the development of PySCF has been supported by different sources. Support from the U.S. National Science Foundation via Award No. 1931258 (T.C.B., G.K.-L.C., and L.K.W.) is acknowledged to integrate high-performance parallel infrastructure and faster mean-field methods into PySCF. Support from the U.S. National Science Foundation via Award No. 1657286 (G.K.-L.C.) and Award No. 1848369 (T.C.B.) is acknowledged for various aspects of the development of many-electron wavefunction methods with periodic boundary conditions. Support for integrating PySCF into quantum computing platforms was provided partially by the Department of Energy via Award No. 19374 (G.K.-L.C). The Simons Foundation is gratefully acknowledged for providing additional support for the continued maintenance and development of PySCF. The Flatiron Institute is a division of the Simons Foundation. M.B. acknowledges support from the Departemento de Educación of the Basque Government through a Ph.D. grant as well as from Euskampus and the DIPC at the initial stages of his work. J.C. was supported by the Center for Molecular Magnetic Quantum Materials (M2QM), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DE-SC0019330. J.J.E. acknowledges financial support from the Alexander von Humboldt Foundation and the Independent Research Fund Denmark. M.R.H. and H.Q.P. were partially supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Award No. DE-FG02-17ER16362 while working in the group of Laura Gagliardi at the University of Minnesota. P.K. acknowledges financial support from the Fellows Gipuzkoa program of the Gipuzkoako Foru Aldundia through the FEDER funding scheme of the European Union. S.L. was supported by the Academy of Finland (Suomen Akatemia) through Project No. 311149. A.P. thanks the Swiss NSF for the support provided through the Early Postdoc Mobility program (Project No. P2ELP2_175281). H.F.S. acknowledges the financial support from the European Union via Marie Skłodowska-Curie Grant Agreement No. 754388 and LMUexcellent within the German Excellence Initiative (Grant No. ZUK22). S.B. and J.E.T.S. gratefully acknowledge support from a fellowship through The Molecular Sciences Software Institute under NSF Grant No. ACI-1547580. S.S. acknowledges support of the NSF (Grant No. CHE-1800584). S.U. acknowledges the support of the NSF (Grant No. CHE-1762337). J.M.Y acknowledges support of the National Science Foundation Graduate Research Fellowship Program. N.S.B. acknowledges funding and support from St. John's College, Cambridge.Attached Files
Published - 5.0006074.pdf
Submitted - 2002.12531.pdf
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2002.12531.pdf
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Additional details
- Eprint ID
- 104319
- Resolver ID
- CaltechAUTHORS:20200710-091035803
- OAC-1931258
- NSF
- OAC-1657286
- NSF
- CHE-1848369
- NSF
- 19374
- Department of Energy (DOE)
- Simons Foundation
- Flatiron Institute
- Departemento de Educación (Basque Government)
- Euskampus
- DE-SC0019330
- Department of Energy (DOE)
- Alexander von Humboldt Foundation
- Independent Research Fund Denmark
- DE-FG02-17ER16362
- Department of Energy (DOE)
- Gipuzkoako Foru Aldundia
- Fondo Europeo de Desarrollo Regional (FEDER)
- European Union
- 311149
- Academy of Finland
- P2ELP2_175281
- Swiss National Science Foundation (SNSF)
- 754388
- Marie Curie Fellowship
- ZUK22
- German Excellence Initiative
- ACI-1547580
- NSF
- CHE-1800584
- NSF
- CHE-1762337
- NSF
- NSF Graduate Research Fellowship
- St. John's College
- Created
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2020-07-10Created from EPrint's datestamp field
- Updated
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2021-11-16Created from EPrint's last_modified field