Comment on "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study"

TL;DR

This paper critiques the Parrinello-Rahman Molecular Dynamics method by identifying a discrepancy caused by incomplete kinetic energy in the Lagrangian formulation, impacting the accuracy of particle dynamics.

Contribution

It highlights a specific issue in the Parrinello-Rahman approach related to kinetic energy calculation, suggesting a need for correction.

Findings

Discrepancy between dynamical equations and Newton's laws due to kinetic energy issues

Incomplete kinetic energy in the Lagrangian affects particle motion accuracy

Implication for improving molecular dynamics simulations

Abstract

The dynamical equations for particles in the Parrinello-Rahman Molecular Dynamics were compared with the Newton's Second Law. The discrepancy is due to using the in-complete particles' kinetic energy in the Lagrangian.