Calculus of Variations and Geometric Measure Theory
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L. Ambrosio - G. Friesecke - J. Giannoulis

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

created by ambrosio on 08 Jul 2009

[BibTeX]

Submitted Paper

Inserted: 8 jul 2009

Year: 2009

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.

Keywords: Liouville equation, Quantum dynamics, Wigner measures


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