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PySCF

swMATH ID: 18750
Software Authors: Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt, George H. Booth, Sheng Guo, Zhendong Li, Junzi Liu, James McClain, Sandeep Sharma, Sebastian Wouters, Garnet Kin-Lic Chan
Description: The Python-based Simulations of Chemistry Framework (PySCF). PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. 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 easy of extensibility, PySCF uses the Python language to implement almost all 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
Homepage: https://arxiv.org/abs/1701.08223
Keywords: Chemical Physics; arXiv_physics.chem-ph; Computational Physics; arXiv_physics.comp-ph; Python; Simulation
Related Software: Python; SciPy; Psi4; OpenFermion; qHiPSTER; ProjectQ; Strawberry Fields; QISKit; NumPy; PennyLane; Cirq; LIQUi; PyTorch; MOLPRO; GAUSSIAN; Adam; JDQZ; pybind11; Qulacs; Tequila
Cited in: 5 Publications

Standard Articles

1 Publication describing the Software Year
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus Juul Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan
2020

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