The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

Sun Q, Hermes MR, Wu X, Zhai H, Zhang X, Ahmed AM, Aucar JJ, Backhouse OJ, Banerjee S, Bao P, Bogdanov NA, Bystrom K, Chapoton F, Chen NY, Chernyshov IY, Clifford HS, Cohen-Janes S, Cui ZH, Damour YD, Dattani N, Dittmer LB, Ehlert S, Eriksen JJ, Evangelista FA, Ewing SA, Farahvash A, Focke K, Gao Y, Gasperich KE, Gillispie N, Greiner J, Hennefarth MR, Hermann J, Hillenbrand C, Huhtasalo J, Ibrahim B, Jangid B, Javaremi AN, Jenkins AJ, Jin Y, King DS, Kooi DP, Kurian JS, Larsson HR, Lau BTG, Lee S, Lehtola S, Li C, Li H, Li J, Li R, Li S, Lykhin AO, Mahajan A, Mauger N, Mazo-Sevillano PD, Moussa J, Nakano K, Neufeld VA, Peng L, Pham HQ, Pinski P, Pokhilko P, Pu Z, Qian Y, Quiton SJ, Schulze WT, Scott TR, Seal A, Serna JD, Smith JE, Smyser KE, Stahl T, Sun C, Sung KJ, Trushin E, Upadhyay S, Vo EA, Vogels T, Wang S, Wang T, Wang X, Wang X, Wang Y, Williamson M, Yang J, Ye HZ, Yeh CN, Yu H, Yu J, Yu VWZ, Zhang C, Zhang D, Zhang Y, Zhao Z, Zhou Z, Zhu AJ, Zhu T, Berkelbach TC, Gagliardi L, Sharma S, Sokolov AY, Kin-Lic Chan G (2026)

Publication Type: Journal article

Publication year: 2026

Journal

Book Volume: 165

Journal Issue: 10

DOI: 10.1063/5.0337441

Abstract

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 with CRIS profile

Involved external institutions

University of Chicago United States (USA) (US) Simons Foundation United States (USA) (US) Ohio State University United States (USA) (US) National University of the Northeast / Universidad Nacional del Nordeste Argentina (AR) King’s College London United Kingdom (GB) Chinese Academy of Sciences (CAS) / 中国科学院 China (CN) Max-Planck-Institut für Festkörperforschung Germany (DE) Université de Strasbourg (UDS) France (FR) Nankai University (NKU) / 南开大学 China (CN) Coalescence Labs Ltd. United Kingdom (GB) University of Washington United States (USA) (US) University of California, Berkeley (UC Berkeley) United States (USA) (US) Microsoft Corporation United States (USA) (US) University of California, Merced United States (USA) (US) Columbia University United States (USA) (US) Seoul National University (SNU) / 서울대학교 Korea, Republic of (KR) Helsingin yliopisto / University of Helsinki Finland (FI) Peking University (PKU) / 北京大学 China (CN) Yale University United States (USA) (US) Emory University United States (USA) (US) University of Pittsburgh United States (USA) (US) University of Salamanca / Universidad de Salamanca Spain (ES) Virginia Polytechnic Institute and State University (VirginiaTech) United States (USA) (US) National Institute of Materials Science (NIMS) Japan (JP) ITMO University / Национальный исследовательский университет ИТМО Russian Federation (RU) Ruprecht-Karls-Universität Heidelberg Germany (DE) Technical University of Denmark / Danmarks Tekniske Universitet (DTU) Denmark (DK) Technische Universität Braunschweig Germany (DE) California Institute of Technology (Caltech) United States (USA) (US) Qubit Pharmaceuticals France (FR) HQS Quantum Simulations GmbH Germany (DE) Universität Wien / University of Vienna Austria (AT) Friedrich-Schiller-Universität Jena Germany (DE) Bowdoin College United States (USA) (US) University of Colorado at Boulder United States (USA) (US) Rutgers, The State University of New Jersey United States (USA) (US) IBM Thomas J. Watson Research Center United States (USA) (US) Microsoft Research United States (USA) (US) Fudan University / 复旦大学 China (CN) University of California, Santa Cruz (UC Santa Cruz, UCSC) United States (USA) (US) Johns Hopkins University (JHU) United States (USA) (US) Vernalis (R&D) Limited United Kingdom (GB) University of Maryland, College Park (UMD) United States (USA) (US) Argonne National Laboratory United States (USA) (US)

How to cite

APA:

Sun, Q., Hermes, M.R., Wu, X., Zhai, H., Zhang, X., Ahmed, A.M.,... Kin-Lic Chan, G. (2026). The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project. Journal of Chemical Physics, 165(10). https://doi.org/10.1063/5.0337441

MLA:

Sun, Qiming, et al. "The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project." Journal of Chemical Physics 165.10 (2026).

BibTeX: Download