The Python-based Simulations of Chemistry Framework (PySCF)
Abstract
Python-based simulations of chemistry framework (PySCF) is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, so as to facilitate new method development and enable flexible computational workflows. The package provides a wide range of tools to support simulations of finite-size systems, extended systems with periodic boundary conditions, low-dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure ease of extensibility, PySCF uses the Python language to implement almost all of its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran-based quantum chemistry programs. In this paper, we document the capabilities and design philosophy of the current version of the PySCF package.
Additional Information
© 2017 Wiley Periodicals, Inc. Issue online: 15 December 2017; Version of record online: 28 September 2017; Manuscript Accepted: 7 May 2017; Manuscript Revised: 30 April 2017; Manuscript Received: 27 February 2017. QS would like to thank Junbo Lu and Alexander Sokolov for testing functionality and for useful suggestions for the program package. The development of different components of the PySCF package has been generously supported by several sources. Most of the molecular quantum chemistry software infrastructure was developed with support from the US National Science Foundation, through grants NSF:CHE:1650436 and NSF:CHE:1657286. The periodic mean-field infrastructure was developed with support from NSF:CHE: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 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.Attached Files
Submitted - 1701.08223.pdf
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Additional details
- Eprint ID
- 74078
- Resolver ID
- CaltechAUTHORS:20170206-112450918
- NSF
- CHE-1650436
- NSF
- CHE-1657286
- Department of Energy (DOE)
- DE-SC0010530
- Department of Energy (DOE)
- DE-SC0008624
- Simons Foundation
- Princeton University
- Caltech
- Created
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2017-02-06Created from EPrint's datestamp field
- Updated
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2021-11-11Created from EPrint's last_modified field