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

The Journal of Chemical Physics 2026 Open access

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Authors: Qiming Sun, Matthew R. Hermes, Xiaojie Wu, Huanchen Zhai, Xing Zhang, Abdelrahman Ahmed, Juan J. Aucar, Oliver J. Backhouse, Samragni Banerjee, Peng Bao, Nikolay A. Bogdanov, Kyle Bystrom
+88 more Frédéric Chapoton, Ning-Yuan Chen, Ivan Yu. Chernyshov, Helen Clifford, Sander Cohen-Janes, Zhi-Hao Cui, Yann D. Damour, Nike Dattani, Linus Bjarne Dittmer, Sebastian Ehlert, Janus J. Eriksen, Francesco A. Evangelista, Simon 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, Jo S. Kurian, Henrik R. Larsson, Bryan Tak Gwong Lau, Seunghoon Lee, Susi Lehtola, Chenghan Li, Hao Li, Jiachen Li, Rui Li, Shuhang Li, Aleksandr O. Lykhin, Ankit Mahajan, Nastasia Mauger, Pablo del Mazo‐Sevillano, Jonathan Moussa, Kousuke Nakano, Verena A. Neufeld, Linqing Peng, Hung Viet Pham, Peter Pinski, Pavel Pokhilko, Zhichen Pu, Yubing Qian, Stephen Jon Quiton, Wanja T. Schulze, Thais R. Scott, Aniruddha Seal, James D. Serna, 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, T. F. 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, Yichi Zhang, Zijun Zhao, Zehao Zhou, Andrew Zhu, Tianyu Zhu, Timothy C. Berkelbach, Laura Gagliardi
DOI: 10.1063/5.0337441
Cited by: 5
References: 160

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.

Fields of Study & Subjects

Machine Learning in Materials Science Advanced Chemical Physics Studies Molecular spectroscopy and chirality

Publication details

Journal / source
The Journal of Chemical Physics
Publisher
AIP Publishing
Volume
165
Issue
10
Publication date
10 September 2026
Language
EN