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arXiv · 0907.1205

Passage from quantum to classical molecular dynamics in the presence of Coulomb interactions

Luigi Ambrosio·Gero Friesecke·Jannis Giannoulis
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Abstract

We present a rigorous derivation of classical molecular dynamics (MD) from quantum molecular dynamics (QMD) that applies to the standard Hamiltonians of molecular physics with Coulomb interactions. The derivation is valid away from possible electronic eigenvalue crossings.

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Luigi Ambrosio, Gero Friesecke, Jannis Giannoulis. 2009-07-07. Passage from quantum to classical molecular dynamics in the presence of Coulomb interactions. https://arxiv.org/abs/0907.1205

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