Passage from quantum to classical molecular dynamics in the presence of Coulomb interactions
Analysis of PDEs
2009-07-08 v1
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
Cite
@article{arxiv.0907.1205,
title = {Passage from quantum to classical molecular dynamics in the presence of Coulomb interactions},
author = {Luigi Ambrosio and Gero Friesecke and Jannis Giannoulis},
journal= {arXiv preprint arXiv:0907.1205},
year = {2009}
}
Comments
23 pages