Recent developments in the P<scp>y</scp>SCF program package

TLDR

PySCF is a Python-based general‑purpose electronic structure platform that supports first‑principles simulations of molecules and solids while accelerating 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. The authors demonstrate that users can easily implement their own methods using PySCF as a development environment through several case studies. PySCF offers robust capabilities for molecular and solid‑state simulations and supports a growing ecosystem of projects spanning quantum chemistry, materials science, machine learning, and quantum information science.

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.