Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids Original Research Article

A hybrid quantum mechanical/molecular dynamics simulation scheme is developed, in which a quantum mechanical system described by the density functional theory on real-space multigrids is embedded in a classical system of atoms interacting via an empirical interatomic potential. Handshake atoms coupling the quantum and the classical systems are treated by a novel scaled position method. The scheme is implemented on parallel computers using both task and spatial decompositions. An application to oxidation of Si (100) surface demonstrates seamless coupling of the quantum and the classical systems.