Adaptive Hybridization of Density-Functional Theory and Molecular Dynamics:Reaction of Pressurized Water Molecule Trapped in Between Nano-Structured Diamond and Silicon

摘要

We have been developing the hybrid simulation scheme by concurrently coupling the quantum-mechanical (QM) density-functional theory and the classical (CL) molecular dynamics. In the hybrid simulation scheme, multiple QM regions each of which is composed of a relatively small number of atoms are embedded in a large system of CL atoms using the buffered-cluster method. We propose an adaptive QM-region re-selection method, in which the sizes and number of the QM regions change dynamically to trace the chemical reactions during the simulation run. The hybrid simulation scheme with the adaptive QM-region re-selection method is applied successfully to reaction dynamics of pressurized water molecule trapped in between nano-structured diamond and silicon surface.