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Computing a molecule: A mathematical viewpoint

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Abstract

We give here an overview of the mathematical results known to this day on the models used in Quantum Chemistry for the numerical computations of molecules. We focus on the problems related to the ground state, in the framework of Hartree–Fock type models and Thomas–Fermi type models. More precisely, we outline the most recent results on the following questions: existence and uniqueness of the minimum, and existence of an optimized geometry for the nuclei. We eventually give a list of open problems.

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  1. Commissariat à l’Energie Atomique, CE Saclay, Bât. 462, DSM/DRECAM/SRSIM, F‐91191, Gif‐sur‐Yvette Cedex, France

    M. Defranceschi

  2. Ecole Nationale des Ponts et Chaussées, CERMICS, Central 2, La Courtine, F‐93167, Noisy‐Le‐Grand Cedex, France

    C. Le Bris

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Defranceschi, M., Le Bris, C. Computing a molecule: A mathematical viewpoint. Journal of Mathematical Chemistry 21, 1–30 (1997). https://doi.org/10.1023/A:1019197613932

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