Thin Films, Surfaces and Interfaces: A Fourier-Transform Theory of Their Electronic Structure

摘要

Presents mathematical topics needed to carry out ab initio electronic structure calculations on surface or interfacial systems. Includes a study of methods for Brillouin-zone integrations, an analysis of electrostatic energies in periodic films, convergence acceleration techniques for lattice sums, and a general exposition of the formulation of the Hartree-Fock method for systems with two-dimensional periodicity. (Author)