molsturm: Towards quantum-chemical method development for arbitrary basis functions. molsturm is a modular electronic structure theory program, which tries to employ concepts like lazy matrices and orthogonal programming to achieve a versatile structure. Our motto is flexibility first, but speed second, even though we are probably very far from either of the two still.
Keywords for this software
References in zbMATH (referenced in 2 articles )
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- Qiming Sun, Xing Zhang, Samragni Banerjee, Peng Bao, Marc Barbry, Nick S. Blunt, Nikolay A. Bogdanov, George H. Booth, Jia Chen, Zhi-Hao Cui, Janus Juul Eriksen, Yang Gao, Sheng Guo, Jan Hermann, Matthew R. Hermes, Kevin Koh, Peter Koval, Susi Lehtola, Zhendong Li, Junzi Liu, Narbe Mardirossian, James D. McClain, Mario Motta, Bastien Mussard, Hung Q. Pham, Artem Pulkin, Wirawan Purwanto, Paul J. Robinson, Enrico Ronca, Elvira Sayfutyarova, Maximilian Scheurer, Henry F. Schurkus, James E. T. Smith, Chong Sun, Shi-Ning Sun, Shiv Upadhyay, Lucas K. Wagner, Xiao Wang, Alec White, James Daniel Whitfield, Mark J. Williamson, Sebastian Wouters, Jun Yang, Jason M. Yu, Tianyu Zhu, Timothy C. Berkelbach, Sandeep Sharma, Alexander Sokolov, Garnet Kin-Lic Chan: Recent developments in the PySCF program package (2020) arXiv
- Cancès, Eric (ed.); Friesecke, Gero (ed.); Helgaker, Trygve Ulf (ed.); Lin, Lin (ed.): Mathematical methods in quantum chemistry. Abstracts from the workshop held March 18--24, 2018 (2018)