Recent developments in the PySCF program package
Qiming Sun (AxiomQuant Investment Management LLC)
Xing Zhang (California Institute of Technology)
Samragni Banerjee (The Ohio State University)
Peng Bao (Chinese Academy of Sciences)
Marc Barbry (Simbeyond B.V.)
Nick S. Blunt (University of Cambridge)
Nikolay A. Bogdanov (Max Planck Institute for Solid State Research)
George H. Booth (King’s College London)
Artem Pulkin (TU Delft - QRD/Wimmer Group, Kavli institute of nanoscience Delft)
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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.