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From atoms to crystals: a mathematical journey

Lions, Pierre-Louis; Le Bris, Claude (2005), From atoms to crystals: a mathematical journey, Bulletin of the American Mathematical Society, 42, p. 291-363. http://dx.doi.org/10.1090/S0273-0979-05-01059-1

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Article accepté pour publication ou publié
Date
2005
Journal name
Bulletin of the American Mathematical Society
Number
42
Publisher
American Mathematical Society
Pages
291-363
Publication identifier
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Author(s)
Lions, Pierre-Louis
Le Bris, Claude
Abstract (EN)
We present an overview of some works on the models of computational quantum chemistry. We examine issues such as the existence of ground states (both for the electronic structure and the configuration of nuclei), the foundations of the models of the crystalline phase, and the macroscopic limits. We emphasize the connections between the physical modelling, the numerical concerns and the mathematical analysis of the problems.
Subjects / Keywords
mathematical analysis; physical modelling; computational quantum chemistry