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

Luigi Ambrosio; Gero Friesecke; Johannes Giannoulis

doi:10.1080/03605301003657835

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

Luigi Ambrosio, Gero Friesecke, Johannes Giannoulis

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15 Scopus citations

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.

Original language	English
Pages (from-to)	1490-1515
Number of pages	26
Journal	Communications in Partial Differential Equations
Volume	35
Issue number	8
DOIs	https://doi.org/10.1080/03605301003657835
State	Published - Aug 2010

Keywords

Liouville equation
Quantum dynamics
Singular potentials
Wigner transformation

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10.1080/03605301003657835

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title = "Passage from quantum to classical molecular dynamics in the presence of Coulomb Interactions",

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, Singular potentials, Wigner transformation",

author = "Luigi Ambrosio and Gero Friesecke and Johannes Giannoulis",

year = "2010",

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AU - Friesecke, Gero

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KW - Liouville equation

KW - Quantum dynamics

KW - Singular potentials

KW - Wigner transformation

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

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Keywords

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