Hartree-Fock methods, as applied to molecular clusters, and density-functional based molecular dynamics simulations of periodic super-cells were reviewed with regard to the study of interactions involving vacancies, self-interstitials and impurities. Some examples which were considered were the dissociation of interstitial H2 by vacancies and self-interstitials, and the formation of H2*, the aggregation of vacancies - leading to the formation of the ring-hexavacancy - and the trapping of interstitial Cu at V6.

Structure and Dynamics of Point Defects in Crystalline Silicon S.K.Estreicher: Physica Status Solidi B, 2000, 217[1], 513-32