Ab initio centroid molecular dynamics: a fully quantum method for condensed-phase dynamics simulations

A fully quantum molecular dynamics method is presented which combines ab in itio Car-Parrinello molecular dynamics with centroid molecular dynamics. Th e first technique allows the forces on the atoms to be obtained from ab ini tio electronic structure. The second technique, given the forces on the ato ms, allows one to calculate an approximate quantum time evolution for the n uclei. The combination of the two, therefore, represents the first feasible approach to simulating the fully quantum dynamics of a many-body system. A n application to excess proton translocation along a model water wire will be presented. (C) 1999 Elsevier Science B.V. All rights reserved.