About PySCF

PySCF is a free and open-source quantum chemistry code distributed on GitHub and released under the Apache-2.0 license. The development of PySCF began in 2014. Since then, it has grown from being a single-group code to one relied on daily by over 100 research teams in academia and industry across the world. For more details, see its extensive list of features, version history, and example benchmark data.

People

Board of directors

• Timothy Berkelbach, Columbia and Flatiron Institute

• Garnet Chan, Caltech

• Sandeep Sharma, CU Boulder

• Alexander Sokolov, Ohio State

• Qiming Sun, Bytedance Ltd.

• Laura Gagliardi, Chicago

Maintainers

• Xing Zhang, Caltech : PySCF, PySCF-Forge

• Xiaojie Wu, Bytedance Ltd : GPU4PySCF,

• Mattew Hermes, Chicago : PySCF-Forge

How to cite

• Recent developments in the PySCF program package, Q. Sun, X. Zhang, S. Banerjee, P. Bao, M. Barbry, N. S. Blunt, N. A. Bogdanov, G. H. Booth, J. Chen, Z.-H. Cui, J. J. Eriksen, Y. Gao, S. Guo, J. Hermann, M. R. Hermes, K. Koh, P. Koval, S. Lehtola, Z. Li, J. Liu, N. Mardirossian, J. D. McClain, M. Motta, B. Mussard, H. Q. Pham, A. Pulkin, W. Purwanto, P. J. Robinson, E. Ronca, E. R. Sayfutyarova, M. Scheurer, H. F. Schurkus, J. E. T. Smith, C. Sun, S.-N. Sun, S. Upadhyay, L. K. Wagner, X. Wang, A. White, J. Daniel Whitfield, M. J. Williamson, S. Wouters, J. Yang, J. M. Yu, T. Zhu, T. C. Berkelbach, S. Sharma, A. Yu. Sokolov, and G. K.-L. Chan, J. Chem. Phys. 153, 024109 (2020)

• PySCF: the Python-based simulations of chemistry framework, Q. Sun, T. C. Berkelbach, N. S. Blunt, G. H. Booth, S. Guo, Z. Li, J. Liu, J. McClain, S. Sharma, S. Wouters, and G. K.-L. Chan, WIREs Comput. Mol. Sci. 8, e1340 (2018)

• Libcint: An efficient general integral library for Gaussian basis functions, Q. Sun, J. Comp. Chem. 36, 1664 (2015)

Funding

The development of PySCF has been and continues to be generously supported by a number of funding agencies. Most of the molecular quantum chemistry software infrastructure was developed with support from the US National Science Foundation, through grants CHE-1650436 and ACI-1657286. The periodic mean-field infrastructure was developed with support from ACI-1657286. The excited-state periodic coupled cluster methods were developed with support from the US Department of Energy, Office of Science, through the grants DE-SC0010530 and DE-SC0008624. Additional support for the extended-system methods has been provided by the Simons Foundation through the Flatiron Institute, the Simons Collaboration on the Many Electron Problem, a Simons Investigatorship in Theoretical Physics, the Princeton Center for Theoretical Science, and startup funds from Princeton University and the California Institute of Technology.