Quantum Structural Methods for the Solid State and Surfaces
CALIFORNIA UNIV LOS ANGELES DEPT OF CHEMISTRY AND BIOCHEMISTRY
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Our intention is to give a brief survey of advanced theoretical methods used to determine the electronic and geometric structure of solids and surfaces. The electronic structure encompasses the energies and wavefunctions and other properties derived from them of the electronic states in solids, while the geometric structure refers to the equilibrium atomic positions. Quantities that can be derived from the electronic structure calculations include the electronic electron energies, charge densities, vibrational phonon spectra, structural lattice constants. equilibrium structures, mechanical bulk moduli, elastic constants and optical absorption, transmission properties of crystals. We will also report on techniques used to study solid surfaces, with particular examples drawn from chemisorption on transition metal surfaces.
- Quantum Theory and Relativity