Recent developments in the PySCF program package

The Journal of Chemical Physics
Qiming SunGarnet Kin-Lic Chan

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.

References

Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 23, 2004·The Journal of Chemical Physics·J Schirmer, A B Trofimov
Jul 23, 2004·The Journal of Chemical Physics·Alexei V ArbuznikovMartin Kaupp
Jan 7, 2006·The Journal of Chemical Physics·Werner Kutzelnigg, Wenjian Liu
Apr 22, 2006·Journal of Computational Chemistry·Roberto Flores-MorenoAndreas M Köster
Feb 23, 2007·The Journal of Chemical Physics·Miroslav Ilias, Trond Saue
Jul 25, 2009·The Journal of Chemical Physics·Wenjian Liu, Daoling Peng
Aug 6, 2010·The Journal of Physical Chemistry. a·György TarczayJürgen Gauss
Jan 5, 2011·The Journal of Chemical Physics·Oleg A Vydrov, Troy Van Voorhis
Mar 12, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·J EnkovaaraK W Jacobsen
May 24, 2011·The Journal of Chemical Physics·Sebastian SchmittChristoph van Wüllen
Oct 21, 2011·The Journal of Chemical Physics·Róbert Izsák, Frank Neese
Apr 3, 2012·The Journal of Chemical Physics·Sandeep Sharma, Garnet Kin-Lic Chan
Aug 10, 2013·The Journal of Chemical Physics·Eric CancèsBenjamin Stamm
Jul 1, 2015·Journal of Computational Chemistry·Qiming Sun
Nov 18, 2015·Journal of Chemical Theory and Computation·Anil DamleLexing Ying
Nov 12, 2013·Journal of Chemical Theory and Computation·Gerald Knizia
Aug 13, 2013·Journal of Chemical Theory and Computation·Filippo LippariniBenedetta Mennucci
Sep 9, 2014·Journal of Chemical Theory and Computation·Qiming Sun, Garnet Kin-Lic Chan
Jul 13, 2010·Journal of Chemical Theory and Computation·Ulf EkströmKenneth Ruud
Feb 8, 2016·The Journal of Chemical Physics·Benjamin StammYvon Maday
Feb 20, 2016·Journal of Chemical Theory and Computation·Robert E ThomasGeorge H Booth
May 2, 2016·The Journal of Chemical Physics·Filippo Lipparini, Benedetta Mennucci
Jun 10, 2016·The Journal of Chemical Physics·Lee-Ping Wang, Chenchen Song
Jun 28, 2016·Journal of Chemical Theory and Computation·Jan WilhelmJürg Hutter
Dec 22, 2016·Accounts of Chemical Research·Laura GagliardiJunwei Lucas Bao
Feb 22, 2017·Journal of Chemical Theory and Computation·James McClainTimothy C Berkelbach
Mar 7, 2017·Journal of Chemical Theory and Computation·Dhabih V Chulhai, Jason D Goodpaster
May 11, 2017·Journal of Chemical Theory and Computation·Robert M ParrishC David Sherrill
Sep 12, 2017·The Journal of Physical Chemistry Letters·Janus J EriksenJürgen Gauss
Oct 3, 2017·Journal of Chemical Theory and Computation·James E T SmithSandeep Sharma
Oct 25, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·P GiannozziS Baroni
Nov 4, 2017·The Journal of Chemical Physics·Qiming SunGarnet Kin-Lic Chan
Nov 11, 2017·Journal of Chemical Theory and Computation·Wallace D Derricotte, Francesco A Evangelista
Dec 5, 2017·Journal of Chemical Theory and Computation·Bastien Mussard, Sandeep Sharma

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Citations

Sep 3, 2020·The Journal of Chemical Physics·Sebastian SchwalbeSusi Lehtola
Sep 24, 2020·Physical Chemistry Chemical Physics : PCCP·Wyatt Zagorec-MarksJ Mathias Weber
Aug 24, 2020·The Journal of Chemical Physics·C David SherrillAngelos Michaelides
Dec 3, 2020·The Journal of Chemical Physics·Sam AzadiThomas D Kühne
Jan 28, 2021·Journal of Chemical Theory and Computation·Jia ChenJames K Freericks
Jan 8, 2021·Journal of Chemical Theory and Computation·Zhigang NiShuhua Li
Nov 15, 2020·The Journal of Chemical Physics·Robert J Anderson, George H Booth
Dec 10, 2020·The Journal of Chemical Physics·Janus J Eriksen
Dec 16, 2020·The Journal of Chemical Physics·Shiv UpadhyayKenneth D Jordan
Nov 22, 2020·The Journal of Chemical Physics·Miguel A Morales, Fionn D Malone
Dec 16, 2020·The Journal of Chemical Physics·Alec F WhiteGarnet Kin-Lic Chan
Jan 31, 2021·The Journal of Chemical Physics·Sylvia J Bintrim, Timothy C Berkelbach
Oct 24, 2020·The Journal of Chemical Physics·Janus J Eriksen, Jürgen Gauss
Nov 4, 2020·The Journal of Chemical Physics·Nick S BluntSandeep Sharma
Feb 19, 2021·Journal of Chemical Theory and Computation·Susi LehtolaDage Sundholm
Feb 24, 2021·Journal of Chemical Theory and Computation·Jan WilhelmDorothea Golze
Apr 4, 2021·The Journal of Chemical Physics·Z SchätzleF Noé
Apr 13, 2021·ACS Earth & Space Chemistry·Goranka BilalbegovićSusi Lehtola
May 6, 2021·Journal of Chemical Theory and Computation·Maximilian ScheurerJacob Kongsted
Jun 2, 2021·Journal of Chemical Theory and Computation·Sandeep Sharma, Gregory Beylkin
Jun 25, 2021·The Journal of Physical Chemistry Letters·Janus J Eriksen
Aug 4, 2021·The Journal of Chemical Physics·Ruojing PengGarnet Kin-Lic Chan
Aug 6, 2021·The Journal of Physical Chemistry Letters·Oliver J BackhouseGeorge H Booth
Jan 22, 2021·The Journal of Physical Chemistry Letters·Bryan T G LauTimothy C Berkelbach
Dec 29, 2020·The Journal of Physical Chemistry Letters·Janus J Eriksen
Sep 3, 2020·Journal of Chemical Theory and Computation·Koushik Chatterjee, Alexander Yu Sokolov
Sep 3, 2021·The Journal of Chemical Physics·Malte F Lange, Timothy C Berkelbach
Sep 3, 2021·The Journal of Chemical Physics·Laurent LemmensGuillaume Acke
Sep 24, 2021·Scientific Reports·Alexander TeplukhinPavel A Dub
Sep 23, 2021·The Journal of Physical Chemistry Letters·James LangfordYang Yang
Sep 23, 2021·Journal of Chemical Theory and Computation·Nick S Blunt
Sep 24, 2021·Journal of Chemical Theory and Computation·Ilia M Mazin, Alexander Yu Sokolov
Sep 25, 2021·Journal of Chemical Theory and Computation·Xiao Wang, Timothy C Berkelbach
Sep 23, 2021·The Journal of Physical Chemistry Letters·Tong JiangZhigang Shuai
Oct 28, 2021·Journal of Chemical Theory and Computation·Qiujiang Liang, Jun Yang

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