An Embarrassingly Parallel ab initio MD Method for Liquids

摘要

A method to perform embarrassingly parallel ab initio molecular dynamics simulations of liquids on Born-Oppenheimer surfaces is described. It uses atomic energy gradient forces at an arbitrary level of quantum chemical methodology. The computational scheme is implemented with an MD program interfaced to a quantum chemistry package. Parallelization is done using the replicated data method. Scaling results for up to 96 processors on an SP2 are presented. Results from simulations of liquid water at the ab initio SCF-MO Hartree-Fock level using single and double zeta basis function sets are compared with experimental radial distribution functions.