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Main Authors:	Sun, Qiming, Hermes, Matthew R, Wu, Xiaojie, Zhai, Huanchen, Zhang, Xing, Ahmed, Abdelrahman M., Aucar, Juan José, Backhouse, Oliver J., Banerjee, Samragni, Bao, Peng, Bogdanov, Nikolay A., Bystrom, Kyle, Chapoton, Frédéric, Chen, Ning-Yuan, Chernyshov, Ivan Yu., Clifford, Helen S., Cohen-Janes, Sander, Cui, Zhi-Hao, Damour, Yann D., Dattani, Nike, Dittmer, Linus Bjarne, Ehlert, Sebastian, Eriksen, Janus Juul, Evangelista, Francesco A., Ewing, Simon A., Farahvash, Ardavan, Focke, Kevin, Gao, Yang, Gasperich, Kevin E., Gillispie, Nathan, Greiner, Jonas, Hennefarth, Matthew R., Hermann, Jan, Hillenbrand, Christopher, Huhtasalo, Joonatan, Ibrahim, Basil, Jangid, Bhavnesh, Javaremi, Alireza Nejati, Jenkins, Andrew J., Jin, Yu, King, Daniel S., Kooi, Derk Pieter, Kurian, Jo S., Larsson, Henrik R., Lau, Bryan Tak Gwong, Lee, Seunghoon, Lehtola, Susi, Li, Chenghan, Li, Hao, Li, Jiachen, Li, Rui, Li, Shuhang, Lykhin, Aleksandr O., Mahajan, Ankit, Mauger, Nastasia, del Mazo-Sevillano, Pablo, Moussa, Jonathan, Nakano, Kousuke, Neufeld, Verena A., Peng, Linqing, Pham, Hung Q., Pinski, Peter, Pokhilko, Pavel, Pu, Zhichen, Qian, Yubing, Quiton, Stephen Jon, Schulze, Wanja T., Scott, Thais R., Seal, Aniruddha, Serna, James D., Smith, James E. T., Smyser, Kori E., Stahl, Terrence, Sun, Chong, Sung, Kevin J., Trushin, Egor, Upadhyay, Shiv, Vo, Ethan A., Vogels, Thijs, Wang, Shirong, Wang, Tai, Wang, Xiao, Wang, Xubo, Wang, Yuanheng, Williamson, Mark, Yang, Junjie, Ye, Hong-Zhou, Yeh, Chia-Nan, Yu, Haiyang, Yu, Jincheng, Yu, Victor Wen-zhe, Zhang, Chaoqun, Zhang, Dayou, Zhang, Yichi, Zhao, Zijun, Zhou, Zehao, Zhu, Andrew J., Zhu, Tianyu, Berkelbach, Timothy C., Gagliardi, Laura, Sharma, Sandeep, Sokolov, Alexander, Chan, Garnet Kin-Lic
Format:	Preprint
Published:	2026
Subjects:	Chemical Physics Materials Science Quantum Physics
Online Access:	https://arxiv.org/abs/2603.14155
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Table of Contents:

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.