By Richard A. DeMillo
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Ab initio MD simulations1 allow one to study dynamics of systems on a picosecond time scale for systems consisting of hundreds of atoms. Energy and forces in ab initio MD simulations are obtained from solving the electronic structure problem “on the fly”. Parameterization of the energy a system as a function of the relative atom positions, e. , development of a classical force field, significantly speeds up calculations of the energies and forces in MD simulations, positioning classical MD simulations as the most suitable tool to obtain properties of the systems containing 103-105 atoms on the time scales from 10-15 to 10-6 s.