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

Qiming Sun, Matthew R. Hermes, Xiaojie Wu, Huanchen Zhai, Xing Zhang, Abdelrahman M. Ahmed, Juan José Aucar, Oliver J. Backhouse, Samragni Banerjee, Peng Bao, Nikolay A. Bogdanov, Kyle Bystrom, Frédéric Chapoton, Ning-Yuan Chen, Ivan Yu. Chernyshov, Helen S. Clifford, Sander Cohen-Janes, Zhi-Hao Cui, Yann D. Damour, Nike Dattani, Linus Bjarne Dittmer, Sebastian Ehlert, Janus Juul Eriksen, Francesco A. Evangelista, Simon A. 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 Q. 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, Tai 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 J. Zhu, Tianyu Zhu, Timothy C. Berkelbach, Laura Gagliardi, Sandeep Sharma, Alexander Yu. Sokolov, Garnet Kin-Lic Chan

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DOI: 10.1063/5.0337441
Published: 2026-09-10
Container: The Journal of Chemical Physics
Publisher: AIP Publishing
Open access: unknown

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Cite this work

BibTeX

@article{allodium:10.1063/5.0337441,
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 Yu. Sokolov and Garnet Kin-Lic Chan},
year = {2026},
journal = {The Journal of Chemical Physics},
doi = {10.1063/5.0337441},
url = {https://doi.org/10.1063/5.0337441}
}

RIS

TY  - JOUR
TI  - The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
AU  - Qiming Sun
AU  - Matthew R. Hermes
AU  - Xiaojie Wu
AU  - Huanchen Zhai
AU  - Xing Zhang
AU  - Abdelrahman M. Ahmed
AU  - Juan José Aucar
AU  - Oliver J. Backhouse
AU  - Samragni Banerjee
AU  - Peng Bao
AU  - Nikolay A. Bogdanov
AU  - Kyle Bystrom
AU  - Frédéric Chapoton
AU  - Ning-Yuan Chen
AU  - Ivan Yu. Chernyshov
AU  - Helen S. Clifford
AU  - Sander Cohen-Janes
AU  - Zhi-Hao Cui
AU  - Yann D. Damour
AU  - Nike Dattani
AU  - Linus Bjarne Dittmer
AU  - Sebastian Ehlert
AU  - Janus Juul Eriksen
AU  - Francesco A. Evangelista
AU  - Simon A. Ewing
AU  - Ardavan Farahvash
AU  - Kevin Focke
AU  - Yang Gao
AU  - Kevin E. Gasperich
AU  - Nathan Gillispie
AU  - Jonas Greiner
AU  - Matthew R. Hennefarth
AU  - Jan Hermann
AU  - Christopher Hillenbrand
AU  - Joonatan Huhtasalo
AU  - Basil Ibrahim
AU  - Bhavnesh Jangid
AU  - Alireza Nejati Javaremi
AU  - Andrew J. Jenkins
AU  - Yu Jin
AU  - Daniel S. King
AU  - Derk Pieter Kooi
AU  - Jo S. Kurian
AU  - Henrik R. Larsson
AU  - Bryan Tak Gwong Lau
AU  - Seunghoon Lee
AU  - Susi Lehtola
AU  - Chenghan Li
AU  - Hao Li
AU  - Jiachen Li
AU  - Rui Li
AU  - Shuhang Li
AU  - Aleksandr O. Lykhin
AU  - Ankit Mahajan
AU  - Nastasia Mauger
AU  - Pablo del Mazo-Sevillano
AU  - Jonathan Moussa
AU  - Kousuke Nakano
AU  - Verena A. Neufeld
AU  - Linqing Peng
AU  - Hung Q. Pham
AU  - Peter Pinski
AU  - Pavel Pokhilko
AU  - Zhichen Pu
AU  - Yubing Qian
AU  - Stephen Jon Quiton
AU  - Wanja T. Schulze
AU  - Thais R. Scott
AU  - Aniruddha Seal
AU  - James D. Serna
AU  - James E. T. Smith
AU  - Kori E. Smyser
AU  - Terrence Stahl
AU  - Chong Sun
AU  - Kevin J. Sung
AU  - Egor Trushin
AU  - Shiv Upadhyay
AU  - Ethan A. Vo
AU  - Thijs Vogels
AU  - Shirong Wang
AU  - Tai Wang
AU  - Xiao Wang
AU  - Xubo Wang
AU  - Yuanheng Wang
AU  - Mark Williamson
AU  - Junjie Yang
AU  - Hong-Zhou Ye
AU  - Chia-Nan Yeh
AU  - Haiyang Yu
AU  - Jincheng Yu
AU  - Victor Wen-zhe Yu
AU  - Chaoqun Zhang
AU  - Dayou Zhang
AU  - Yichi Zhang
AU  - Zijun Zhao
AU  - Zehao Zhou
AU  - Andrew J. Zhu
AU  - Tianyu Zhu
AU  - Timothy C. Berkelbach
AU  - Laura Gagliardi
AU  - Sandeep Sharma
AU  - Alexander Yu. Sokolov
AU  - Garnet Kin-Lic Chan
PY  - 2026
JO  - The Journal of Chemical Physics
DO  - 10.1063/5.0337441
UR  - https://doi.org/10.1063/5.0337441
ER  -

APA

Sun, Q., Hermes, M. R., Wu, X., Zhai, H., Zhang, X., Ahmed, A. M., Aucar, J. J., Backhouse, O. J., Banerjee, S., Bao, P., Bogdanov, N. A., Bystrom, K., Chapoton, F., Chen, N., Chernyshov, I. Y., Clifford, H. S., Cohen-Janes, S., Cui, Z., Damour, Y. D., Dattani, N., Dittmer, L. B., Ehlert, S., Eriksen, J. J., Evangelista, F. A., Ewing, S. A., Farahvash, A., Focke, K., Gao, Y., Gasperich, K. E., Gillispie, N., Greiner, J., Hennefarth, M. R., Hermann, J., Hillenbrand, C., Huhtasalo, J., Ibrahim, B., Jangid, B., Javaremi, A. N., Jenkins, A. J., Jin, Y., King, D. S., Kooi, D. P., Kurian, J. S., Larsson, H. R., Lau, B. T. G., Lee, S., Lehtola, S., Li, C., Li, H., Li, J., Li, R., Li, S., Lykhin, A. O., Mahajan, A., Mauger, N., Mazo-Sevillano, P. D., Moussa, J., Nakano, K., Neufeld, V. A., Peng, L., Pham, H. Q., Pinski, P., Pokhilko, P., Pu, Z., Qian, Y., Quiton, S. J., Schulze, W. T., Scott, T. R., Seal, A., Serna, J. D., Smith, J. E. T., Smyser, K. E., Stahl, T., Sun, C., Sung, K. J., Trushin, E., Upadhyay, S., Vo, E. A., Vogels, T., Wang, S., Wang, T., Wang, X., Wang, X., Wang, Y., Williamson, M., Yang, J., Ye, H., Yeh, C., Yu, H., Yu, J., Yu, V. W., Zhang, C., Zhang, D., Zhang, Y., Zhao, Z., Zhou, Z., Zhu, A. J., Zhu, T., Berkelbach, T. C., Gagliardi, L., Sharma, S., Sokolov, A. Y., & Chan, G. K. (2026). The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project. The Journal of Chemical Physics. https://doi.org/10.1063/5.0337441

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crossref · retrieved 2026-11-10T16:34:06.432Z