Comment on "Crystal Structure and Pair Potentials: A Molecular-Dynamics Study"
classification
❄️ cond-mat.mtrl-sci
cond-mat.stat-mech
keywords
particlescommentcomparedcrystaldiscrepancydynamicaldynamicsenergy
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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.
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