Geodesic
On basis set optimisation in quantum chemistry
Eric Cancès1 ; Geneviève Dusson2 ; Gaspard Kemlin1 ; Laurent Vidal1
1 CERMICS, Ecole des Ponts and Inria Paris, 6 & 8 avenue Blaise Pascal, 77455 Marne-la-Vallée, France
2 Laboratoire de Mathématiques de Besançon, UMR CNRS 6623, Université Bourgogne Franche-Comté, 16 route de Gray, 25030 Besançon, France
ESAIM. Proceedings, Tome 73 (2023), pp. 107-129.

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In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other based on the ground-state energy. The performance of these two criteria are then numerically tested and compared on a parametrized eigenvalue problem, which corresponds to a one-dimensional toy version of the ground-state dissociation of a diatomic molecule.
DOI : 10.1051/proc/202373107

Eric Cancès 1 ; Geneviève Dusson 2 ; Gaspard Kemlin 1 ; Laurent Vidal 1

1 CERMICS, Ecole des Ponts and Inria Paris, 6 & 8 avenue Blaise Pascal, 77455 Marne-la-Vallée, France
2 Laboratoire de Mathématiques de Besançon, UMR CNRS 6623, Université Bourgogne Franche-Comté, 16 route de Gray, 25030 Besançon, France 
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Eric Cancès; Geneviève Dusson; Gaspard Kemlin; Laurent Vidal. On basis set optimisation in quantum chemistry. ESAIM. Proceedings, Tome 73 (2023), pp. 107-129. doi : 10.1051/proc/202373107. http://geodesic.mathdoc.fr/articles/10.1051/proc/202373107/

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