Recent developments in the P y SCF program package

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…

• DI
  Donostia International Physics Center
• NS
  National Science Foundation

  Awards: 1657286, 1931258, CHE-1800584, 1547580, 1800584, 1848369, ACI-1547580, CHE-1762337
• UD
  U.S. Department of Energy

  Awards: ACI-1547580, DE-FG02-, DE-FG02-17ER16362, 19374, DE-FG02
• SF
  Simons Foundation
• AV
  Alexander von Humboldt-Stiftung
• UO
  University of Minnesota
• FH
  Flatiron Health
• EC
  European Commission

  Awards: 754388, 311149
• AO
  Academy of Finland

  Award: 311149
• EJ
  Eusko Jaurlaritza
• DF
  Diputación Foral de Gipuzkoa
• OO
  Office of Science

  Awards: DE-SC0019330, DE-FG02-17ER16362, 19374
• DO
  Division of Chemistry

  Awards: CHE-1762337, CHE-1800584, ACI-1547580, 1800584, 1657286
• BE
  Basic Energy Sciences

  Awards: DE-FG02, DE-FG02-17ER16362, DE-SC0019330