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An Embedded Cluster Approach To Computational Materials Science

We describe a hybrid classical and quantum approach to modelling complex structures, which spans the distance scale of Angstrom to nanometers. Molecular dynamics and Generalized Simulated Annealing methodology is used in connection with parametrized interatomic potentials to determine equilibrium and low energy geometries of defect complexes, interfaces, and surfaces, as well as bulk systems. Embedded Cluster Density Functional (ECDF) theory is employed to analyze electronic states and properties associated with selected geometries, providing wavefunctions and properties for comparison with experiment. ECDF energetic analysis is used to refine the classical interatomic potentials, leading to improved estimates of geometry and chemical composition in an iterative process.