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| Format: | Preprint |
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2026
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| Online-Zugang: | https://arxiv.org/abs/2603.14155 |
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| author | 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 |
| author_facet | 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 |
| 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_14155 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project 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 Chemical Physics Materials Science Quantum Physics 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. |
| title | The Python Simulations of Chemistry Framework: 10 years of an open-source quantum chemistry project |
| topic | Chemical Physics Materials Science Quantum Physics |
| url | https://arxiv.org/abs/2603.14155 |