# The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project https://mdr.nims.go.jp/datasets/edc7ba65-75e1-4007-bea8-9a2041af439b ## File - [2603.14155v2.pdf](https://mdr.nims.go.jp/filesets/a3f83130-db3a-454d-a919-c1554b8e3623/download) ([Detail](https://mdr.nims.go.jp/filesets/a3f83130-db3a-454d-a919-c1554b8e3623.md)) ## Id edc7ba65-75e1-4007-bea8-9a2041af439b ## Local identifier ## Visibility open_to_public ## State published ## Created at 2026-09-11T00:37:24.849452Z ## Updated at 2026-09-11T02:25:23.348246Z ## Published at 2026-09-11T05:26:06.832389Z ## Doi ## First published url https://doi.org/10.1063/5.0337441 ## Date published 2026-09-14 ## Recorded date published 2026-9-14 ## Resource type journal_article ## Manuscript type authors_original ## Collection ## Title - title: 'The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project' title_type: original lang: en ## Description - description: 米国の研究者を中心として開発が進められている量子化学計算のオープンソースソフトウェア「PySCF」(https://github.com/pyscf/pyscf) に関するソフトウェア論文. description_type: abstract lang: und ## Creator - name: Qiming Sun role: author orcid: https://orcid.org/0000-0003-0528-6186 - name: Matthew R. Hermes role: author orcid: https://orcid.org/0000-0001-7807-2950 - name: Xiaojie Wu role: author orcid: https://orcid.org/0000-0002-4259-2636 - name: Huanchen Zhai role: author orcid: https://orcid.org/0000-0003-0086-0388 - name: Xing Zhang role: author orcid: https://orcid.org/0000-0002-1892-1380 - name: Abdelrahman M. Ahmed role: author orcid: https://orcid.org/0009-0002-2428-6130 - name: Juan José Aucar role: author orcid: https://orcid.org/0000-0002-9065-2242 - name: Oliver J. Backhouse role: author - name: Samragni Banerjee role: author orcid: https://orcid.org/0000-0002-6160-4241 - name: Peng Bao role: author orcid: https://orcid.org/0000-0003-1581-8844 - name: Nikolay A. Bogdanov role: author orcid: https://orcid.org/0000-0002-5437-4919 - name: Kyle Bystrom role: author orcid: https://orcid.org/0000-0003-1342-4972 - name: Frédéric Chapoton role: author orcid: https://orcid.org/0000-0001-8313-1644 - name: Ning-Yuan Chen role: author orcid: https://orcid.org/0009-0002-6146-7360 - name: Ivan Yu. Chernyshov role: author - name: Helen S. Clifford role: author orcid: https://orcid.org/0009-0003-0161-0476 - name: Sander Cohen-Janes role: author orcid: https://orcid.org/0000-0003-4716-8874 - name: Zhi-Hao Cui role: author orcid: https://orcid.org/0000-0002-7389-4063 - name: Yann D. Damour role: author orcid: https://orcid.org/0000-0002-8868-9863 - name: Nike Dattani role: author - name: Linus Bjarne Dittmer role: author - name: Sebastian Ehlert role: author orcid: https://orcid.org/0000-0001-7809-771X - name: Janus Juul Eriksen role: author orcid: https://orcid.org/0000-0001-8583-3842 - name: Francesco A. Evangelista role: author orcid: https://orcid.org/0000-0002-7917-6652 - name: Simon A. Ewing role: author orcid: https://orcid.org/0000-0003-0311-9616 - name: Ardavan Farahvash role: author orcid: https://orcid.org/0000-0001-5230-2631 - name: Kevin Focke role: author orcid: https://orcid.org/0009-0009-9079-1769 - name: Yang Gao role: author orcid: https://orcid.org/0000-0003-2320-2839 - name: Kevin E. Gasperich role: author orcid: https://orcid.org/0000-0003-2210-5498 - name: Nathan Gillispie role: author orcid: https://orcid.org/0009-0004-6684-086X - name: Jonas Greiner role: author orcid: https://orcid.org/0000-0002-5020-9414 - name: Matthew R. Hennefarth role: author orcid: https://orcid.org/0000-0002-6601-2253 - name: Jan Hermann role: author orcid: https://orcid.org/0000-0002-2779-0749 - name: Christopher Hillenbrand role: author orcid: https://orcid.org/0009-0000-2682-070X - name: Joonatan Huhtasalo role: author orcid: https://orcid.org/0000-0001-7020-6774 - name: Basil Ibrahim role: author - name: Bhavnesh Jangid role: author - name: Alireza Nejati Javaremi role: author orcid: https://orcid.org/0009-0003-5099-690X - name: Andrew J. Jenkins role: author orcid: https://orcid.org/0000-0002-1014-5225 - name: Yu Jin role: author orcid: https://orcid.org/0000-0002-6073-9953 - name: Daniel S. King role: author - name: Derk Pieter Kooi role: author orcid: https://orcid.org/0000-0001-9036-9722 - name: Jo S. Kurian role: author orcid: https://orcid.org/0000-0001-9273-1043 - name: Henrik R. Larsson role: author orcid: https://orcid.org/0000-0002-9417-1518 - name: Bryan Tak Gwong Lau role: author orcid: https://orcid.org/0000-0003-1182-1237 - name: Seunghoon Lee role: author orcid: https://orcid.org/0000-0003-3665-587X - name: Susi Lehtola role: author orcid: https://orcid.org/0000-0001-6296-8103 - name: Chenghan Li role: author orcid: https://orcid.org/0000-0001-6095-9318 - name: Hao Li role: author - name: Jiachen Li role: author orcid: https://orcid.org/0000-0002-9863-1091 - name: Rui Li role: author orcid: https://orcid.org/0009-0002-9029-6847 - name: Shuhang Li role: author orcid: https://orcid.org/0000-0002-1488-9897 - name: Aleksandr O. Lykhin role: author orcid: https://orcid.org/0000-0002-9366-5866 - name: Ankit Mahajan role: author orcid: https://orcid.org/0000-0002-2138-3798 - name: Nastasia Mauger role: author orcid: https://orcid.org/0000-0001-7944-4090 - name: Pablo del Mazo-Sevillano role: author orcid: https://orcid.org/0000-0001-5411-1724 - name: Jonathan Moussa role: author orcid: https://orcid.org/0000-0003-3701-1830 - name: Kousuke Nakano role: author orcid: https://orcid.org/0000-0001-7756-4355 - name: Verena A. Neufeld role: author orcid: https://orcid.org/0000-0002-4204-746X - name: Linqing Peng role: author orcid: https://orcid.org/0000-0001-5682-2407 - name: Hung Q. Pham role: author orcid: https://orcid.org/0000-0003-3608-1298 - name: Peter Pinski role: author orcid: https://orcid.org/0000-0003-2874-6843 - name: Pavel Pokhilko role: author orcid: https://orcid.org/0000-0001-5754-9836 - name: Zhichen Pu role: author orcid: https://orcid.org/0000-0003-3368-1052 - name: Yubing Qian role: author orcid: https://orcid.org/0000-0001-6980-163X - name: Stephen Jon Quiton role: author orcid: https://orcid.org/0000-0002-7623-2583 - name: Wanja T. Schulze role: author orcid: https://orcid.org/0000-0002-4025-1790 - name: Thais R. Scott role: author orcid: https://orcid.org/0000-0002-5746-5517 - name: Aniruddha Seal role: author orcid: https://orcid.org/0000-0002-5710-5378 - name: James D. Serna role: author orcid: https://orcid.org/0009-0002-7742-2407 - name: James E. T. Smith role: author orcid: https://orcid.org/0000-0002-5130-8633 - name: Kori E. Smyser role: author orcid: https://orcid.org/0000-0002-3697-0717 - name: Terrence Stahl role: author - name: Chong Sun role: author orcid: https://orcid.org/0000-0002-8299-9094 - name: Kevin J. Sung role: author orcid: https://orcid.org/0000-0001-6459-6374 - name: Egor Trushin role: author orcid: https://orcid.org/0000-0003-1244-2984 - name: Shiv Upadhyay role: author orcid: https://orcid.org/0000-0002-8501-0501 - name: Ethan A. Vo role: author orcid: https://orcid.org/0000-0001-9059-4911 - name: Thijs Vogels role: author orcid: https://orcid.org/0000-0002-5884-4842 - name: Shirong Wang role: author orcid: https://orcid.org/0000-0002-1352-9611 - name: Tai Wang role: author orcid: https://orcid.org/0009-0009-5775-5483 - name: Xiao Wang role: author orcid: https://orcid.org/0000-0003-1402-7522 - name: Xubo Wang role: author orcid: https://orcid.org/0000-0003-3522-7435 - name: Yuanheng Wang role: author orcid: https://orcid.org/0000-0002-6147-0669 - name: Mark Williamson role: author orcid: https://orcid.org/0000-0002-5295-7811 - name: Junjie Yang role: author - name: Hong-Zhou Ye role: author orcid: https://orcid.org/0000-0002-3714-2753 - name: Chia-Nan Yeh role: author - name: Haiyang Yu role: author orcid: https://orcid.org/0009-0004-3723-4692 - name: Jincheng Yu role: author orcid: https://orcid.org/0000-0001-8487-5565 - name: Victor Wen-zhe Yu role: author orcid: https://orcid.org/0000-0002-6568-1244 - name: Chaoqun Zhang role: author orcid: https://orcid.org/0000-0002-1348-6797 - name: Dayou Zhang role: author orcid: https://orcid.org/0000-0002-5393-657X - name: Yichi Zhang role: author - name: Zijun Zhao role: author orcid: https://orcid.org/0000-0003-0399-2968 - name: Zehao Zhou role: author orcid: https://orcid.org/0000-0003-2185-6855 - name: Andrew J. Zhu role: author orcid: https://orcid.org/0000-0002-4305-125X - name: Tianyu Zhu role: author orcid: https://orcid.org/0000-0003-2061-3237 - name: Timothy C. Berkelbach role: author orcid: https://orcid.org/0000-0002-7445-2136 - name: Laura Gagliardi role: author orcid: https://orcid.org/0000-0001-5227-1396 - name: Sandeep Sharma role: author orcid: https://orcid.org/0000-0002-6598-8887 - name: Alexander Yu. Sokolov role: author orcid: https://orcid.org/0000-0003-2637-4134 - name: Garnet Kin-Lic Chan role: author orcid: https://orcid.org/0000-0001-8009-6038 ## Contact agent ## Publisher organization: AIP Publishing ## Managing organization ## Keyword - subject: qunatum chemistry schema: not_defined ## Rights - identifier: https://creativecommons.org/licenses/by/4.0/ ## Other identifier(s) ## Data origin ## Embargo ## Journal - title: The Journal of Chemical Physics issn: '00219606' volume: '165' issue: '10' article_number: '102502' ## Conference ## Related item ## Funding - identifier: DE-SC0026341 funder_name: U.S. Department of Energy, Office of Science, Basic Energy Sciences - identifier: DE-SC0023382 funder_name: U.S. Department of Energy, Office of Science, Basic Energy Sciences - identifier: DE-SC0022572 funder_name: U.S. Department of Energy, Office of Science, Basic Energy Sciences - identifier: FA9550-20-1-0360 funder_name: Air Force Office of Scientific Research - identifier: OAC-2513474 funder_name: Office of Advanced Cyberinfrastructure - identifier: OAC-2513473 funder_name: Office of Advanced Cyberinfrastructure - identifier: OAC-2513475 funder_name: Office of Advanced Cyberinfrastructure - identifier: OAC-2513476 funder_name: Office of Advanced Cyberinfrastructure - identifier: CHE-2044648 funder_name: Division of Chemistry - identifier: CHE-2435218 funder_name: Division of Chemistry - identifier: CHE-2312105 funder_name: Division of Chemistry ## Instrument ## Instrument operator ## Instrument managing organization ## Measurement method ## Specimen ## Chemical composition ## Structure for specimen ## Structural feature for specimen ## Specific property for specimen ## Process for specimen treatment ## Computational method ## Energy level/transition state ## Software ## Custom property ## Fileset - id: a3f83130-db3a-454d-a919-c1554b8e3623 filename: 2603.14155v2.pdf content_type: application/pdf size: 12293024 md5: 96b8f0905e0c81746c8b3b9dade22bdb ## Thumbnail fileset_id: a3f83130-db3a-454d-a919-c1554b8e3623 filename: 2603.14155v2.pdf