First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems

A plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics was described. An approach to model molecular systems with a net charge or large dipole moments were also described. It was observed that the method is well suited to model large molecular systems containing transition metal centers. The results show that the accurate density-functional theory calculations on systems with several hundred atoms are feasible with access to moderate computational resources.