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Recent developments in the PySCF program package

Sun, Qiming and Zhang, Xing and Banerjee, Samragni and Bao, Peng and Barbry, Marc and Blunt, Nick S. and Bogdanov, Nikolay A. and Booth, George H. and Chen, Jia and Cui, Zhi-Hao and Eriksen, Janus J. and Gao, Yang and Guo, Sheng and Hermann, Jan and Hermes, Matthew R. and Koh, Kevin and Koval, Peter and Lehtola, Susi and Li, Zhendong and Liu, Junzi and Mardirossian, Narbe and McClain, James D. and Motta, Mario and Mussard, Bastien and Pham, Hung Q. and Pulkin, Artem and Purwanto, Wirawan and Robinson, Paul J. and Ronca, Enrico and Sayfutyarova, Elvira R. and Scheurer, Maximilian and Schurkus, Henry F. and Smith, James E. T. and Sun, Chong and Sun, Shi-Ning and Upadhyay, Shiv and Wagner, Lucas K. and Wang, Xiao and White, Alec and Whitfield, James Daniel and Williamson, Mark J. and Wouters, Sebastian and Yang, Jun and Yu, Jason M. and Zhu, Tianyu and Berkelbach, Timothy C. and Sharma, Sandeep and Sokolov, Alexander Yu. and Chan, Garnet Kin-Lic (2020) Recent developments in the PySCF program package. Journal of Chemical Physics, 153 (2). Art. No. 024109. ISSN 0021-9606.

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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 Type:Article
Related URLs:
URLURL TypeDescription Paper
Sun, Qiming0000-0003-0528-6186
Zhang, Xing0000-0002-1892-1380
Barbry, Marc0000-0001-5197-7944
Blunt, Nick S.0000-0002-2284-6969
Booth, George H.0000-0003-2503-4904
Chen, Jia0000-0002-7310-3196
Cui, Zhi-Hao0000-0002-7389-4063
Eriksen, Janus J.0000-0001-8583-3842
Gao, Yang0000-0003-2320-2839
Guo, Sheng0000-0002-1083-1882
Hermann, Jan0000-0002-2779-0749
Koh, Kevin0000-0002-0412-4516
Koval, Peter0000-0002-5461-2278
Lehtola, Susi0000-0001-6296-8103
Li, Zhendong0000-0002-0683-6293
Motta, Mario0000-0003-1647-9864
Mussard, Bastien0000-0002-0826-4719
Pham, Hung Q.0000-0003-3608-1298
Pulkin, Artem0000-0002-9364-1653
Purwanto, Wirawan0000-0002-2124-4552
Robinson, Paul J.0000-0003-0465-4979
Ronca, Enrico0000-0003-0494-5506
Sayfutyarova, Elvira R.0000-0001-8403-5013
Scheurer, Maximilian0000-0003-0592-3464
Schurkus, Henry F.0000-0002-3210-5929
Smith, James E. T.0000-0002-5130-8633
Sun, Chong0000-0002-8299-9094
Upadhyay, Shiv0000-0002-8501-0501
Wagner, Lucas K.0000-0002-3755-044X
Wang, Xiao0000-0003-1402-7522
White, Alec0000-0002-9743-1469
Whitfield, James Daniel0000-0003-2873-0622
Williamson, Mark J.0000-0002-5295-7811
Yang, Jun0000-0001-8701-9297
Yu, Jason M.0000-0002-2270-6798
Zhu, Tianyu0000-0003-2061-3237
Berkelbach, Timothy C.0000-0002-7445-2136
Sokolov, Alexander Yu.0000-0003-2637-4134
Chan, Garnet Kin-Lic0000-0001-8009-6038
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.
Funding AgencyGrant Number
Department of Energy (DOE)19374
Simons FoundationUNSPECIFIED
Flatiron InstituteUNSPECIFIED
Departemento de Educación (Basque Government)UNSPECIFIED
Department of Energy (DOE)DE-SC0019330
Alexander von Humboldt FoundationUNSPECIFIED
Independent Research Fund DenmarkUNSPECIFIED
Department of Energy (DOE)DE-FG02-17ER16362
Gipuzkoako Foru AldundiaUNSPECIFIED
Fondo Europeo de Desarrollo Regional (FEDER)UNSPECIFIED
Academy of Finland311149
Swiss National Science Foundation (SNSF)P2ELP2_175281
Marie Curie Fellowship754388
German Excellence InitiativeZUK22
NSF Graduate Research FellowshipUNSPECIFIED
St. John’s CollegeUNSPECIFIED
Issue or Number:2
Record Number:CaltechAUTHORS:20200710-091035803
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:104319
Deposited By: Tony Diaz
Deposited On:10 Jul 2020 16:50
Last Modified:10 Jul 2020 16:50

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