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arXiv:2603.14155

The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project

Qiming Sun, Matthew R Hermes, Xiaojie Wu, Huanchen Zhai, Xing Zhang, Abdelrahman M. Ahmed, Juan José Aucar, Oliver J. Backhouse, Samragni Banerjee, Peng Bao, Nikolay A. Bogdanov, Kyle Bystrom, Frédéric Chapoton, Ning-Yuan Chen, Ivan Yu. Chernyshov, Helen S. Clifford, Sander Cohen-Janes, Zhi-Hao Cui, Nike Dattani, Linus Bjarne Dittmer, Sebastian Ehlert, Janus Juul Eriksen, Francesco A. Evangelista, Simon A. Ewing, Ardavan Farahvash, Kevin Focke, Yang Gao, Kevin E. Gasperich, Nathan Gillispie, Jonas Greiner, Matthew R. Hennefarth, Jan Hermann, Christopher Hillenbrand, Joonatan Huhtasalo, Basil Ibrahim, Bhavnesh Jangid, Alireza Nejati Javaremi, Andrew J. Jenkins, Yu Jin, Daniel S. King, Derk Pieter Kooi, Henrik R. Larsson, Bryan Tak Gwong Lau, Seunghoon Lee, Susi Lehtola, Chenghan Li, Hao Li, Jiachen Li, Rui Li, Shuhang Li, Aleksandr O. Lykhin, Nastasia Mauger, Pablo del Mazo-Sevillano, Jonathan Moussa, Kousuke Nakano, Verena A. Neufeld, Linqing Peng, Hung Q. Pham, Peter Pinski, Pavel Pokhilko, Zhichen Pu, Yubing Qian, Stephen Jon Quiton, Wanja T. Schulze, Thais R. Scott, Aniruddha Seal, James E. T. Smith, Kori E. Smyser, Terrence Stahl, Chong Sun, Kevin J. Sung, Egor Trushin, Shiv Upadhyay, Ethan A. Vo, Thijs Vogels, Shirong Wang, Tai Wang, Xiao Wang, Xubo Wang, Yuanheng Wang, Mark Williamson, Junjie Yang, Hong-Zhou Ye, Chia-Nan Yeh, Haiyang Yu, Jincheng Yu, Victor Wen-zhe Yu, Chaoqun Zhang, Dayou Zhang, Zijun Zhao, Zehao Zhou, Andrew J. Zhu, Tianyu Zhu, Timothy C. Berkelbach, Laura Gagliardi, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan

physics.chem-phcond-mat.mtrl-sciquant-phSubmitted Mar 14, 2026• Announced Mar 17, 2026
v1 · Mar 14, 2026v2 · Apr 7, 2026
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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.

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