The Development and Application of Non-Periodic Ab Initio Molecular Dynamics Code Employing the Real Space Grids

The S_N2 Reaction of Methyl Chloride and Hydroxide Ion

Abstract

We have developed a novel code for non-periodic ab initio molecular dynamics based on density functional method employing real space grids and simulated the S_N2 reaction of CH₃Cl and OH^- in gas phase. In particular in this paper, we describe the details of the code. Furthermore, we have parallelized the code by using MPI (Message Passing Interface) and illustrated the efficiency of the real space grid method for the parallel computing.