About
=====

The development of PySCF began in 2014. Since then, it has changed 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 <features.html>`_, `version history <version.html>`_, and example `benchmark data <benchmark.html>`_.

People
--------

Board of directors
""""""""""""""""""
- `Timothy Berkelbach <https://berkelbach.chem.columbia.edu/>`_, Columbia and Flatiron Institute
- `Garnet Chan <http://www.chan-lab.caltech.edu/>`_, Caltech
- `Sandeep Sharma <https://www.colorado.edu/lab/sharmagroup/>`_, UC Boulder
- `Alexander Sokolov <https://research.cbc.osu.edu/sokolov.8/>`_, Ohio State
- `Qiming Sun <http://www.sunqm.net/>`_, Axiomquant LLC
  
Maintainers
"""""""""""
- Zhihao Cui, Caltech
- Yang Gao, Caltech
- Iliya Sabzevari, UC Boulder
- James Smith, Flatiron Institute
- Xiao Wang, Flatiron Institute

How to cite
-----------

- `Recent developments in the PySCF program package <https://doi.org/10.1063/5.0006074>`_, 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 <https://doi.org/10.1002/wcms.1340>`_, 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 <https://doi.org/10.1002/jcc.23981>`_, 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.