On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics

A stable, linear-scaling on-the-fly Wannier localization method was described in the context of Car-Parrinello molecular dynamics (MD) method and the Kohn-Sham formulation of density functional theory (DFT) . The method exploited the fact that in the Kohn-Sham formulation of DFT, the electron orbitals correspond to those of an independent electron reference system. The method was tested by computing the Wannier orbitals in a 1.5 ps simulation of a system containing 64 water molecules and one molecule of HF. It was concluded that at least some electronic properties can be approximated accurately using the wave function of the reference system.