Design of the molsturm quantum-chemistry framework

A few weeks ago, on 23rd November, I was invited to speak at the mathematics and chemistry seminar (GdT mathématiques et chimie) at Sorbonne Université in Paris. This seminar is a joint meeting of theoretical chemists and mathematicians from the LJLL (Laboratoire Jacques-Louis Lions) and the LCT (Laboratoire de Chimie Théorique) of Sorbonne Université and the CERMICS laboratory of Inria Paris and ENPC (Ecole des Ponts Paris Tech). Such a mixed audience provided a good opportunity to present our recent work on the molsturm quantum chemistry framework and our recent Coulomb-Sturmian convergence results. Both the feedback and the discussion accompanying the talk were fruitful and some ideas how to provide a more mathematical backbone for our empirical observations emerged.

My travels to Paris were supported by the DAAD, which I gratefully acknowledge. The slides of my talk are attached below:

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