User:Haribioinfo/Ab initio molecular dynamics

In an Ab initio Molecular Dynamics calculation (AIMD), the finite-temperature dynamical trajectories are generated by using forces obtained directly from electronic structure calculations performed ‘‘on the fly’’ as the simulation proceeds. Thus, AIMD permits chemical bond breaking and forming events to occur and account for electonic polarization effects. AIMD calculation assumes only that the system is composed of N nuclei and Ne electrons, that the Born–Oppenheimer approximation is valid, and that the dynamics of the nuclei can be treated classically on the ground-state electronic surface