The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project
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.
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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, 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
Institutions: University of Pittsburgh, University of Chicago, University of Washington, Columbia University, Johns Hopkins University, King's College - North Carolina, Peking University, Fudan University, The Ohio State University, University of Helsinki, Technical University of Denmark, Emory University, University of Vienna, Friedrich-Alexander-Universität Erlangen-Nürnberg, Heidelberg University, University of Minnesota, Yale University, University of Illinois Chicago, University of Colorado Boulder, Johns Hopkins Medicine, Universidad de Salamanca, University of Maryland, College Park, Rutgers, The State University of New Jersey, University of California, Berkeley, University of California, Santa Cruz, Friedrich Schiller University Jena, Seoul National University, National Institute for Materials Science, Texas A&M University, University of Colorado System, Helsinki Institute of Physics, King's College London, Nankai University, IBM (United States), Beijing Academy of Social Sciences, New Generation University College, IBM Research - Thomas J. Watson Research Center, Santa Clara University, University of Memphis, Argonne National Laboratory, California Institute of Technology, Beijing National Laboratory for Molecular Sciences, Technische Universität Braunschweig, Bowdoin College, Environmental and Occupational Health Sciences Institute, Clover Seed (China), Microsoft (United States), University of California, Merced, Max Planck Institute for Solid State Research, Flatiron Health (United States), Schiller International University, National University of the Northeast, Microsoft Research (United Kingdom), ITMO University, Quantum Intelligence (United States), Institut de Recherche Mathématique Avancée, Regional Municipality of Waterloo, Atlanta University Center, Quark Pharmaceuticals (United States), Japan Coal Energy Center, Molecular Sciences Software Institute, Quantum Simulations (United States), Granta Design (United Kingdom)