Recent developments in the PySCF program package

2020/02/29 by Qiming Sun, Xing Zhang, Samragni Banerjee +56 · 1,189 citations
Chemical Engineering · Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemistry #Computational science #Computer science #Database #Engineering #Machine Learning in Materials Science #Molecule #Programming language #Python (programming language) #Quantum chemistry #Software engineering #Supramolecular chemistry #Systems engineering #Workflow #physics.chem-ph #physics.comp-ph

paper · pdf · open access · doi:10.1063/5.0006074

published in The Journal of Chemical Physics 153(2), 024109 (American Institute of Physics)

openalex created_date 2020/03/06 · openalex publication_date 2020/07/09 · arxiv created 2020/07/11 · arxiv updated 2021/12/22 · openalex updated_date 2026/08/05

Abstract

PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows. The present 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.

Citations

• NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
• Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach

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