Python 化学仿真框架：十年开源量子化学项目回顾
化学物理
2026-04-09 v2 材料科学
量子物理
摘要
过去十年，基于 Python 的 Simulations of Chemistry Framework（PySCF）已发展为一个广泛用于电子结构理论和量子化学方法开发的开源平台。本文综述了自 2020 年前一次概述以来的主要进展，涵盖新模块与方法、基础设施变更以及性能基准。
引用
@article{arxiv.2603.14155,
title = {The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project},
author = {Qiming Sun and Matthew R Hermes and Xiaojie Wu and Huanchen Zhai and Xing Zhang and Abdelrahman M. Ahmed and Juan José Aucar and Oliver J. Backhouse and Samragni Banerjee and Peng Bao and Nikolay A. Bogdanov and Kyle Bystrom and Frédéric Chapoton and Ning-Yuan Chen and Ivan Yu. Chernyshov and Helen S. Clifford and Sander Cohen-Janes and Zhi-Hao Cui and Yann D. Damour and Nike Dattani and Linus Bjarne Dittmer and Sebastian Ehlert and Janus Juul Eriksen and Francesco A. Evangelista and Simon A. Ewing and Ardavan Farahvash and Kevin Focke and Yang Gao and Kevin E. Gasperich and Nathan Gillispie and Jonas Greiner and Matthew R. Hennefarth and Jan Hermann and Christopher Hillenbrand and Joonatan Huhtasalo and Basil Ibrahim and Bhavnesh Jangid and Alireza Nejati Javaremi and Andrew J. Jenkins and Yu Jin and Daniel S. King and Derk Pieter Kooi and Jo S. Kurian and Henrik R. Larsson and Bryan Tak Gwong Lau and Seunghoon Lee and Susi Lehtola and Chenghan Li and Hao Li and Jiachen Li and Rui Li and Shuhang Li and Aleksandr O. Lykhin and Ankit Mahajan and Nastasia Mauger and Pablo del Mazo-Sevillano and Jonathan Moussa and Kousuke Nakano and Verena A. Neufeld and Linqing Peng and Hung Q. Pham and Peter Pinski and Pavel Pokhilko and Zhichen Pu and Yubing Qian and Stephen Jon Quiton and Wanja T. Schulze and Thais R. Scott and Aniruddha Seal and James D. Serna and James E. T. Smith and Kori E. Smyser and Terrence Stahl and Chong Sun and Kevin J. Sung and Egor Trushin and Shiv Upadhyay and Ethan A. Vo and Thijs Vogels and Shirong Wang and Tai Wang and Xiao Wang and Xubo Wang and Yuanheng Wang and Mark Williamson and Junjie Yang and Hong-Zhou Ye and Chia-Nan Yeh and Haiyang Yu and Jincheng Yu and Victor Wen-zhe Yu and Chaoqun Zhang and Dayou Zhang and Yichi Zhang and Zijun Zhao and Zehao Zhou and Andrew J. Zhu and Tianyu Zhu and Timothy C. Berkelbach and Laura Gagliardi and Sandeep Sharma and Alexander Sokolov and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:2603.14155},
year = {2026}
}