Recent developments in the PySCF program package-Reference-Cited by-同舟云学术

Recent developments in the PySCF program package

Published:2020-07-14 Issue:2 Volume:153 Page:024109
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Sun Qiming¹^ORCID,Zhang Xing²^ORCID,Banerjee Samragni³,Bao Peng⁴,Barbry Marc⁵^ORCID,Blunt Nick S.⁶^ORCID,Bogdanov Nikolay A.⁷,Booth George H.⁸^ORCID,Chen Jia⁹¹⁰^ORCID,Cui Zhi-Hao²^ORCID,Eriksen Janus J.¹¹^ORCID,Gao Yang¹²^ORCID,Guo Sheng¹³^ORCID,Hermann Jan¹⁴¹⁵^ORCID,Hermes Matthew R.¹⁶,Koh Kevin¹⁷^ORCID,Koval Peter¹⁸^ORCID,Lehtola Susi¹⁹^ORCID,Li Zhendong²⁰^ORCID,Liu Junzi²¹,Mardirossian Narbe²²,McClain James D.²³,Motta Mario²⁴^ORCID,Mussard Bastien²⁵^ORCID,Pham Hung Q.¹⁶^ORCID,Pulkin Artem²⁶^ORCID,Purwanto Wirawan²⁷^ORCID,Robinson Paul J.²⁸^ORCID,Ronca Enrico²⁹^ORCID,Sayfutyarova Elvira R.³⁰^ORCID,Scheurer Maximilian³¹^ORCID,Schurkus Henry F.²^ORCID,Smith James E. T.²⁵^ORCID,Sun Chong²^ORCID,Sun Shi-Ning¹²,Upadhyay Shiv³²^ORCID,Wagner Lucas K.³³^ORCID,Wang Xiao³⁴^ORCID,White Alec²^ORCID,Whitfield James Daniel³⁵^ORCID,Williamson Mark J.³⁶^ORCID,Wouters Sebastian³⁷,Yang Jun³⁸^ORCID,Yu Jason M.³⁹^ORCID,Zhu Tianyu²^ORCID,Berkelbach Timothy C.²⁸³⁴^ORCID,Sharma Sandeep²⁵,Sokolov Alexander Yu.³^ORCID,Chan Garnet Kin-Lic²^ORCID

Affiliation:

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. Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA

11. School of Chemistry, University of Bristol, Cantock’s Close, Bristol BS8 1TS, United Kingdom

12. Division of Engineering and Applied Science, California Institute of Technology, Pasadena, California 91125, USA

13. Google Inc., Mountain View, California 94043, USA

14. FU Berlin, Department of Mathematics and Computer Science, Arnimallee 6, 14195 Berlin, Germany

15. TU Berlin, Machine Learning Group, Marchstr. 23, 10587 Berlin, Germany

16. Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, 207 Pleasant Street SE, Minneapolis, Minnesota 55455, USA

17. Department of Chemistry and Biochemistry, The University of Notre Dame du Lac, 251 Nieuwland Science Hall, Notre Dame, Indiana 46556, USA

18. Simune Atomistics S.L., Avenida Tolosa 76, Donostia-San Sebastian, Spain

19. Department of Chemistry, University of Helsinki, P.O. Box 55 (A. I. Virtasen aukio 1), FI-00014 Helsinki, Finland

20. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China

21. Department of Chemistry, The Johns Hopkins University, Baltimore, Maryland 21218, USA

22. AMGEN Research, One Amgen Center Drive, Thousand Oaks, California 91320, USA

23. DRW Holdings LLC, Chicago, Illinois 60661, USA

24. IBM Almaden Research Center, San Jose, California 95120, USA

25. Department of Chemistry, University of Colorado, Boulder, Colorado 80302, USA

26. QuTech and Kavli Institute of Nanoscience, Delft University of Technology, The Netherlands

27. Information Technology Services, Old Dominion University, Norfolk, Virginia 23529, USA

28. Department of Chemistry, Columbia University, New York, New York 10027, USA

29. Istituto per i Processi Chimico Fisici del CNR (IPCF-CNR), Via G. Moruzzi, 1, 56124 Pisa, Italy

30. Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, USA

31. Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University of Heidelberg, 205 Im Neuenheimer Feld, 69120 Heidelberg, Germany

32. Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA

33. Department of Physics and Institute for Condensed Matter Theory, University of Illinois at Urbana-Champaign, Illinois 61801, USA

34. Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA

35. Department of Physics and Astronomy, Dartmouth College, Hanover, New Hampshire 03755, USA

36. Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom

37. Bricsys NV, Bellevue 5/201, 9050 Gent, Belgium

38. Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong SAR, China

39. Department of Chemistry, University of California, Irvine, 1102 Natural Sciences II, Irvine, California 92697-2025, USA

Funder

Departemento de Educación of the Basque Government

Euskampus

DIPC

Alexander von Humboldt Foundation

Independent Research Fund Denmark

Fellows Gipuzkoa Program of the Gipuzkoako Foru Aldundia Through the FEDER Funding Scheme of the European Union

Marie Skłodowska-Curie Grant European Union

NSF Graduate Research Fellowships Program

National Science Foundation

U.S. Department of Energy

Academy of Finland

German Excellence Initiative

Swiss NSF

Simons Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/5.0006074

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