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, Artem Pulkin, More Authors

Research output: Contribution to journalArticleScientificpeer-review

3 Citations (Scopus)

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.

Original languageEnglish
Article number024109
Number of pages21
JournalThe Journal of chemical physics
Volume153
Issue number2
DOIs
Publication statusPublished - 2020

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  • Cite this

    Sun, Q., Zhang, X., Banerjee, S., Bao, P., Barbry, M., Blunt, N. S., Bogdanov, N. A., Booth, G. H., Pulkin, A., & More Authors (2020). Recent developments in the PySCF program package. The Journal of chemical physics, 153(2), [024109]. https://doi.org/10.1063/5.0006074