Recent developments in the PySCF program package

Qiming Sun¹, Xing Zhang², Samragni Banerjee³, Peng Bao⁴, Marc Barbry⁵, Nick S Blunt⁶, Nikolay A Bogdanov⁷, George H Booth⁸, Jia Chen⁹, Zhi-Hao Cui², Janus J Eriksen¹⁰, Yang Gao¹¹, Sheng Guo¹², Jan Hermann¹³, Matthew R Hermes¹⁴, Kevin Koh¹⁵, Peter Koval¹⁶, Susi Lehtola¹⁷, Zhendong Li¹⁸, Junzi Liu¹⁹, Narbe Mardirossian²⁰, James D McClain²¹, Mario Motta²², Bastien Mussard²³, Hung Q Pham¹⁴, Artem Pulkin²⁴, Wirawan Purwanto²⁵, Paul J Robinson²⁶, Enrico Ronca²⁷, Elvira R Sayfutyarova²⁸, Maximilian Scheurer²⁹, Henry F Schurkus², James E T Smith²³, Chong Sun², Shi-Ning Sun¹¹, Shiv Upadhyay³⁰, Lucas K Wagner³¹, Xiao Wang³², Alec White², James Daniel Whitfield³³, Mark J Williamson³⁴, Sebastian Wouters³⁵, Jun Yang³⁶, Jason M Yu³⁷, Tianyu Zhu², Timothy C Berkelbach²⁶, Sandeep Sharma²³, Alexander Yu Sokolov³, Garnet Kin-Lic Chan²

Affiliations

¹ AxiomQuant Investment Management LLC, Shanghai 200120, China.
² Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
³ Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
⁴ Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
⁵ Simbeyond B.V., P.O. Box 513, NL-5600 MB, Eindhoven, The Netherlands.
⁶ Department of Chemistry, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
⁷ Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
⁸ Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom.
⁹ Department of Physics, University of Florida, Gainesville, Florida 32611, USA.
¹⁰ School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
¹¹ Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125, USA.
¹² Google Inc., Mountain View, California 94043, USA.
¹³ FU Berlin, Department of Mathematics and Computer Science, Arnimallee 6, 14195 Berlin, Germany.
¹⁴ Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
¹⁵ Department of Chemistry and Biochemistry, The University of Notre Dame du Lac, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, USA.
¹⁶ Simune Atomistics S.L., Avenida Tolosa 76, Donostia-San Sebastian, Spain.
¹⁷ Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland.
¹⁸ Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
¹⁹ Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
²⁰ AMGEN Research, One Amgen Center Drive, Thousand Oaks, California 91320, USA.
²¹ DRW Holdings LLC, Chicago, Illinois 60661, USA.
²² IBM Almaden Research Center, San Jose, California 95120, USA.
²³ Department of Chemistry, University of Colorado, Boulder, Colorado 80302, USA.
²⁴ QuTech and Kavli Institute of Nanoscience, Delft University of Technology, The Netherlands.
²⁵ Information Technology Services, Old Dominion University, Norfolk, Virginia 23529, USA.
²⁶ Department of Chemistry, Columbia University, New York, New York 10027, USA.
²⁷ Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR), Via G. Moruzzi, 1, 56124 Pisa, Italy.
²⁸ Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA.
²⁹ Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University of Heidelberg, 205 Im Neuenheimer Feld, 69120 Heidelberg, Germany.
³⁰ Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
³¹ Department of Physics and Institute for Condensed Matter Theory, University of Illinois at Urbana-Champaign, Illinois 61801, USA.
³² Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA.
³³ Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 03755, USA.
³⁴ Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
³⁵ Bricsys NV, Bellevue 5/201, 9050 Gent, Belgium.
³⁶ Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China.
³⁷ Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.

PMID: 32668948
DOI: 10.1063/5.0006074

Recent developments in the PySCF program package

Qiming Sun et al. J Chem Phys. 2020.

. 2020 Jul 14;153(2):024109.

doi: 10.1063/5.0006074.

Authors

Affiliations

¹ AxiomQuant Investment Management LLC, Shanghai 200120, China.
² Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
³ Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, USA.
⁴ Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
⁵ Simbeyond B.V., P.O. Box 513, NL-5600 MB, Eindhoven, The Netherlands.
⁶ Department of Chemistry, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
⁷ Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany.
⁸ Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom.
⁹ Department of Physics, University of Florida, Gainesville, Florida 32611, USA.
¹⁰ School of Chemistry, University of Bristol, Cantock's Close, Bristol BS8 1TS, United Kingdom.
¹¹ Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125, USA.
¹² Google Inc., Mountain View, California 94043, USA.
¹³ FU Berlin, Department of Mathematics and Computer Science, Arnimallee 6, 14195 Berlin, Germany.
¹⁴ Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA.
¹⁵ Department of Chemistry and Biochemistry, The University of Notre Dame du Lac, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, USA.
¹⁶ Simune Atomistics S.L., Avenida Tolosa 76, Donostia-San Sebastian, Spain.
¹⁷ Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland.
¹⁸ Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
¹⁹ Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
²⁰ AMGEN Research, One Amgen Center Drive, Thousand Oaks, California 91320, USA.
²¹ DRW Holdings LLC, Chicago, Illinois 60661, USA.
²² IBM Almaden Research Center, San Jose, California 95120, USA.
²³ Department of Chemistry, University of Colorado, Boulder, Colorado 80302, USA.
²⁴ QuTech and Kavli Institute of Nanoscience, Delft University of Technology, The Netherlands.
²⁵ Information Technology Services, Old Dominion University, Norfolk, Virginia 23529, USA.
²⁶ Department of Chemistry, Columbia University, New York, New York 10027, USA.
²⁷ Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR), Via G. Moruzzi, 1, 56124 Pisa, Italy.
²⁸ Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA.
²⁹ Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University of Heidelberg, 205 Im Neuenheimer Feld, 69120 Heidelberg, Germany.
³⁰ Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
³¹ Department of Physics and Institute for Condensed Matter Theory, University of Illinois at Urbana-Champaign, Illinois 61801, USA.
³² Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA.
³³ Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 03755, USA.
³⁴ Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom.
³⁵ Bricsys NV, Bellevue 5/201, 9050 Gent, Belgium.
³⁶ Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China.
³⁷ Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA.

PMID: 32668948
DOI: 10.1063/5.0006074

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.

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Recent developments in the PySCF program package

Affiliations

Recent developments in the PySCF program package

Authors

Affiliations

Abstract

LinkOut - more resources

Full Text Sources