The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic-structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in 2020, covering new modules and methodology, infrastructure changes, and performance benchmarks.
Authors
- Nastasia Mauger (ORCID: https://orcid.org/0000-0001-7944-4090)
- Sebastian Ehlert (ORCID: https://orcid.org/0000-0001-7809-771X)
- Matthew R. Hennefarth (ORCID: https://orcid.org/0000-0002-6601-2253)
- Aniruddha Seal (ORCID: https://orcid.org/0000-0002-5710-5378)
- Huanchen Zhai (ORCID: https://orcid.org/0000-0003-0086-0388)
- Xiaojie Wu (ORCID: https://orcid.org/0000-0001-5024-890X)
- Timothy C. Berkelbach (ORCID: https://orcid.org/0000-0002-7445-2136)
- Thijs Vogels (ORCID: https://orcid.org/0000-0002-5884-4842)
- Nikolay A. Bogdanov (ORCID: https://orcid.org/0000-0002-5437-4919)
- Oliver J. Backhouse (ORCID: https://orcid.org/0000-0002-3086-1704)
- Zehao Zhou (ORCID: https://orcid.org/0000-0003-2185-6855)
- Pablo del Mazo‐Sevillano (ORCID: https://orcid.org/0000-0001-5411-1724)
- Ardavan Farahvash (ORCID: https://orcid.org/0000-0001-5230-2631)
- Ivan Yu. Chernyshov (ORCID: https://orcid.org/0000-0002-4452-2025)
- Kori E. Smyser (ORCID: https://orcid.org/0000-0002-3697-0717)
- Linqing Peng (ORCID: https://orcid.org/0000-0001-5682-2407)
- Simon Ewing (ORCID: https://orcid.org/0000-0003-0311-9616)
- Andrew J. Jenkins (ORCID: https://orcid.org/0000-0002-1014-5225)
- Janus J. Eriksen (ORCID: https://orcid.org/0000-0001-8583-3842)
- Shirong Wang (ORCID: https://orcid.org/0000-0002-1352-9611)
- Thais R. Scott (ORCID: https://orcid.org/0000-0002-5746-5517)
- T. F. Wang (ORCID: https://orcid.org/0009-0009-5775-5483)
- Jan Hermann (ORCID: https://orcid.org/0000-0002-2779-0749)
- Jonas Greiner (ORCID: https://orcid.org/0000-0002-5020-9414)
- Stephen Jon Quiton (ORCID: https://orcid.org/0000-0002-7623-2583)
- Shiv Upadhyay (ORCID: https://orcid.org/0000-0002-8501-0501)
- Aleksandr O. Lykhin (ORCID: https://orcid.org/0000-0002-9366-5866)
- Peter Pinski (ORCID: https://orcid.org/0000-0003-2874-6843)
- Matthew R. Hermes (ORCID: https://orcid.org/0000-0001-7807-2950)
- Christopher Hillenbrand (ORCID: https://orcid.org/0009-0000-2682-070X)
- Ankit Mahajan (ORCID: https://orcid.org/0000-0002-2138-3798)
- Samragni Banerjee (ORCID: https://orcid.org/0000-0002-6160-4241)
- Joonatan Huhtasalo (ORCID: https://orcid.org/0000-0001-7020-6774)
- Chenghan Li (ORCID: https://orcid.org/0000-0001-6095-9318)
- Pavel Pokhilko (ORCID: https://orcid.org/0000-0001-5754-9836)
- Juan J. Aucar (ORCID: https://orcid.org/0000-0002-9065-2242)
- Shuhang Li (ORCID: https://orcid.org/0000-0002-1488-9897)
- Kevin Focke (ORCID: https://orcid.org/0009-0009-9079-1769)
- Linus Bjarne Dittmer (ORCID: https://orcid.org/0009-0008-9480-1250)
- Frédéric Chapoton
- Andrew Zhu (ORCID: https://orcid.org/0000-0002-6664-3215)
- Abdelrahman Ahmed
- Basil Ibrahim
- James D. Serna
- Helen Clifford
- Egor Trushin
- Hong-Zhou Ye
- James E T Smith
- Zhichen Pu
- Ning-Yuan Chen
- Sander Cohen-Janes
- Victor Wen-zhe Yu
- Haiyang Yu
- Jiachen Li
- Zhi-Hao Cui
- Jincheng Yu
- Ethan A. Vo
- Qiming Sun
- Xing Zhang
- Kyle Bystrom
- Rui Li
- Hao Li
- Peng Bao
- Wanja T. Schulze
- Francesco A. Evangelista
- Terrence Stahl
- Kousuke Nakano
- Jonathan Moussa
- Bryan Tak Gwong Lau
- Yann D. Damour
- Jo S. Kurian
- Nathan Gillispie
- Alireza Nejati Javaremi
- Derk Pieter Kooi
- Mark Williamson
- Seunghoon Lee
- Henrik R. Larsson
- Yu Jin
- Susi Lehtola
- Dayou Zhang
- Daniel S. King
- Junjie Yang
- Chia-Nan Yeh
- Chong Sun
- Kevin J. Sung
- Zijun Zhao
- Xiao Wang
- Verena A. Neufeld
- Bhavnesh Jangid
- Nike Dattani
- Tianyu Zhu
- Hung Viet Pham
- Xubo Wang
- Yuanheng Wang
- Yubing Qian
- Chaoqun Zhang
- Kevin E. Gasperich
- Laura Gagliardi
- Yichi Zhang
- Yang Gao
Institutions
- Rutgers, The State University of New Jersey (US)
- California Institute of Technology (US)
- Argonne National Laboratory (US)
- Microsoft (United States) (US)
- University of Vienna (AT)
- University of Minnesota (US)
- University of Helsinki (FI)
- IBM (United States) (US)
- Bowdoin College (US)
- Seoul National University (KR)
- Johns Hopkins University (US)
- Emory University (US)
- University of California, Merced (US)
- Santa Clara University (US)
- King's College - North Carolina (US)
- University of Pittsburgh (US)
- ITMO University (RU)
- Friedrich-Alexander-Universität Erlangen-Nürnberg (DE)
- King's College London (GB)
- Universidad de Salamanca (ES)
- University of California, Santa Cruz (US)
- University of Colorado Boulder (US)
- Schiller International University (FR)
- University of Washington (US)
- Peking University (CN)
- Nankai University (CN)
- National Institute for Materials Science (JP)
- Heidelberg University (DE)
- Fudan University (CN)
- Johns Hopkins Medicine (US)
- Helsinki Institute of Physics (FI)
- University of Colorado System (US)
- Regional Municipality of Waterloo (CA)
- New Generation University College (ET)
- National University of the Northeast (AR)
- Yale University (US)
- University of Illinois Chicago (US)
- University of Chicago (US)
- Beijing Academy of Social Sciences (CN)
- Quark Pharmaceuticals (United States) (US)
- Max Planck Institute for Solid State Research (DE)
- Quantum Intelligence (United States) (US)
- Environmental and Occupational Health Sciences Institute (US)
- Granta Design (United Kingdom) (GB)
- IBM Research - Thomas J. Watson Research Center (US)
- Quantum Simulations (United States) (US)
- Beijing National Laboratory for Molecular Sciences (CN)
- Institut de Recherche Mathématique Avancée (FR)
- Clover Seed (China) (CN)
- Molecular Sciences Software Institute (US)
- Japan Coal Energy Center (JP)
- Flatiron Health (United States) (US)
- Microsoft Research (United Kingdom) (GB)
- The Ohio State University (US)
- University of Maryland, College Park (US)
- Friedrich Schiller University Jena (DE)
- Columbia University (US)
- Atlanta University Center (US)
- Texas A&M University (US)
- Technische Universität Braunschweig (DE)
- University of Memphis (US)
- University of California, Berkeley (US)
- Technical University of Denmark (DK)
Publication Details
- Journal
- The Journal of Chemical Physics
- Published
- 2026-09-10
- DOI
- https://doi.org/10.1063/5.0337441
- Citations
- 5
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 9.19