A hybrid electronic-density-functional/molecular-dynamics simulation scheme for multiscale simulation of materials on parallel computers: applications to silicon and alumina

In hybrid electronic-density-functional/molecular-dynamics schemes, a total system is partitioned in real space into the quantum-mechanical (QM) region treated by the electronic-density-functional theory and the molecular dynamics (MD) region in which atoms are interacting through the empirical inter-atomic potential. In the former hybrid scheme [Ogata et al. Comput. Phys. Commun. 149 (2002) 30], appropriate selection of QM atoms for seamless coupling between the QM and MD regions is limited in Si systems, and applications of the scheme to other materials are difficult. Novel hybrid scheme that is free from the limitation and applicable to both Si and alumina systems, is presented.