First Principles Molecular Dynamics

Modern electronic structure calculations based on the local density functional method are sufficiently accurate and fast that the forces between atoms in a molecular dynamics simulation can be calculated at each time step using the Hellmann-Feynman theorem without the use of phenomenological interatomic potentials. I describe the basic ideas underlying this approach which was pioneered by Roberto Car and Michele Parrinello, the current Brookhaven codes which were developed primarily by Mike Weinert, and give several examples of calculations performed on elemental aluminum and on aluminum-magnesium alloys.

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