Document Type

Article

Publication Date

2020

DOI

10.1063/5.0006074

Publication Title

The Journal of Chemical Physics

Volume

153

Issue

2

Pages

024109 (20 pp.)

Abstract

PySCF is a Python-based general-purpose electronic structure platform that supports first-principles simulations of molecules and solids as well as accelerates the development of new methodology and complex computational workflows. This paper explains the design and philosophy behind PySCF that enables it to meet these twin objectives. With several case studies, we show how users can easily implement their own methods using PySCF as a development environment. We then summarize the capabilities of PySCF for molecular and solid-state simulations. Finally, we describe the growing ecosystem of projects that use PySCF across the domains of quantum chemistry, materials science, machine learning, and quantum information science.

Comments

Published under license by AIP Publishing.

Publisher's version is available at https://doi.org/10.1063/5.0006074.

Original Publication Citation

Qiming, S., Xing, Z., Banerjee, S., ... Purwanto, W., Sokolov, A. Y., & Chan, G. K. L. et al. (2020). Recent developments in the PySCF program package. The Journal of Chemical Physics, 153(2), (20 pp.), Article 024109. https://doi.org/10.1063/5.0006074

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