This volume describes the state-of-the-art research topics in theoretical materials science. It encompasses the computational methods and techniques which can advance more realistic calculations for understanding the physical principles in new growth methods of optoelectronic materials and related surface problems. These principles also govern the photonic, electronic and structural properties of materials which are essential for device applications. They will also provide the crucial ingredients for the growth of future novel materials. It consists of eight chapters with topics on: photonics for exploring light waves propagating in quantum structures; the GW method for improving the fundamental gap energy of insulating and semiconducting materials, so that accurate excitation spectra of device-related materials can be understood; accurate tight-binding method for treating electronic properties of large physical systems composed of transition metal elements; parallel computing schemes for efficiently calculating electronic structures of condensed matters; N-scaling approaches for first principles treatment of electronic and structural properties of systems involving thousands of atoms; model treatments of alloy systems for understanding the phase diagrams; the Monte Carlo approach to simulate the new epitaxial growth processes on semiconductor surfaces; and model approach for investigating many-atom interaction between transition metal adatoms on transition metal surfaces."
