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

/ Authors

Qiming Sun, M. Hermes, Xiaojie Wu, Huanchen Zhai, Xing Zhang, A. M. Ahmed, Juan Jos'e Aucar, Oliver J. Backhouse, S. Banerjee, Peng Bao

and 88 more authors

Nikolay A Bogdanov, Kyle Bystrom, Fr'ed'eric Chapoton, Ning Chen, I. Chernyshov, Helen S Clifford, Sander J Cohen-Janes, Zhi-hao Cui, Nike Dattani, L. B. Dittmer, S. Ehlert, J. J. Eriksen, Francesco A. Evangelista, Simon Ewing, A. Farahvash, Kevin Focke, Yang Gao, Kevin Gasperich, Nathan Gillispie, Jonas Greiner, M. Hennefarth, Jan Hermann, Christopher Hillenbrand, Joonatan Huhtasalo, Basil Ibrahim, Bhavnesh Jangid, A. N. Javaremi, Andrew J. Jenkins, Yu Jin, Daniel S. King, D. Kooi, Henrik R Larsson, Bryan T G Lau, Seunghoon Lee, S. Lehtola, Chenghan Li, Hao Li, Jiacheng Li, Rui Li, Shuhan Li, A. Lykhin, N. Mauger, Pablo del Mazo-Sevillano, Jonathan Moussa, Kousuke Nakano, V. Neufeld, Lin Peng, Hung Q. Pham, Peter Pinski, Pavel Pokhilko, Zhichen Pu, Yubing Qian, S. J. Quiton, W. T. Schulze, Thais R. Scott, Aniruddha Seal, James E. T. Smith, Kori E. Smyser, Terrence L Stahl, Chong Sun, Kevin J. Sung, E. Trushin, Shiv Upadhyay, Ethan A Vo, Thijs Vogels, Shirong Wang, Tai Wang, Xiao Wang, Xubo Wang, Yuanheng Wang, Mark A. Williamson, Junjie Yang, Hong Ye, Chia-Nan Yeh, Haiyang Yu, Jincheng Yu, V. Yu, Chaoqun Zhang, Dayou Zhang, Zijun Zhao, Zehao Zhou, Andrew Zhu, Tianyu Zhu, Timothy C. Berkelbach, Laura Gagliardi, Sandeep Sharma, Alexander D. Sokolov, G. Chan

/ 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.