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

TL;DR

This paper rigorously derives classical molecular dynamics from quantum molecular dynamics for systems with Coulomb interactions, valid under certain conditions, bridging the gap between quantum and classical descriptions.

Contribution

It provides a rigorous derivation of classical MD from QMD for Coulomb systems, extending the theoretical understanding of their connection.

Findings

Derivation valid away from electronic eigenvalue crossings

Applicable to standard molecular Hamiltonians with Coulomb interactions

Bridges quantum and classical molecular dynamics theories

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.