CHEM 264Computational Materials

Introduction of quantum mechanical simulations of materials at the atomistic level. This includes introduction of solid-state electronic structure formulated with density functional theory and plane-wave basis, calculations of spectroscopic and transport properties for solids and condensed phases from first-principles. Basic calculations of electronic structure, lattice dynamics with phonon dispersion and dielectric properties, treatment of electron correlation for open-shell systems with linear and non-linear magnetism. Advanced topics include calculations of excited-state spectroscopy with many-body interaction, ab-initio molecular dynamics, Wannier function and topological properties, and electron-phonon coupling for superconductivity and carrier transport.

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