Systems of interest include: (1) surface and heterepitaxy-interface reconstruction; (2) heavily defected bulk by ion implantation; (3) pressure or shock-induced transitions.
Molecular dynamics evolves the "steady state" distribution of defected systems. These MD calculations use classical and tight-binding potentials. Especially interesting structures are confirmed by "first-principles" LDA calculations.
Quasiparticle methods compute the electronic states of these defected systems.
Electronic and other properties are computed from these accurate electronic states.