Bibliographic Details
| Title: |
The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project. |
| Authors: |
Sun, Qiming1, Hermes, Matthew R.2, Wu, Xiaojie3, Zhai, Huanchen4,5, Zhang, Xing5,6, Ahmed, Abdelrahman M.7, Aucar, Juan José8, Backhouse, Oliver J.9, Banerjee, Samragni7, Bao, Peng10, Bogdanov, Nikolay A.11, Bystrom, Kyle4, Chapoton, Frédéric12, Chen, Ning-Yuan13, Chernyshov, Ivan Yu.14, Clifford, Helen S.2, Cohen-Janes, Sander15, Cui, Zhi-Hao16, Damour, Yann D.5,6, Dattani, Nike17 |
| Source: |
Journal of Chemical Physics. 9/14/2026, Vol. 165 Issue 10, p1-19. 19p. |
| Subject Terms: |
*Python programming language, *Chemistry, *Quantum chemistry, *Infrastructure (Economics), *Electronic structure |
| 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. [ABSTRACT FROM AUTHOR] |
| Database: |
Academic Search Index |