Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCAO methods for the first principles calculations of electronic structure of periodic systems. The first part describes the basic theory underlying the LCAO methods applied to periodic systems and the use of wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids. Semiconductor nanostructures are attracting a great deal of interest as the most promising device with which to implement quantum information processing and quantum computing. This book surveys the present status of nanofabrication techniques, near field spectroscopy and microscopy to assist the fabricated nanostructures. It will be essential reading for academic and industrial researchers in pure and applied physics, optics, semiconductors and microelectronics.

Key Features: The first up-to-date review articles on various aspects on quantum coherence, correlation and decoherence in semiconductor nanostructures "Quantum Chemistry of Solids delivers a comprehensive account of LCAO methods for the first principles calculations of electronic structure of periodic systems."--Jacket The investigation of pulse propagation through opaque materials is of great importance for the understanding of coherent nonlinear light-matter interaction.