Title Quantum Chemistry of Solids : The LCAO First Principles Treatment of Crystals Author(s) Evarestov, Robert A Publication Berlin, Heidelberg, Springer Berlin Heidelberg, 2007. Description XIV, 560 p. 78 illus : online resource Abstract Note 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 ISBN,Price 9783540487487 Keyword(s) 1. Chemistry, Physical and theoretical 2. CONDENSED MATTER 3. CONDENSED MATTER PHYSICS 4. EBOOK 5. EBOOK - SPRINGER 6. ENGINEERING 7. Engineering, general 8. MATERIALS SCIENCE 9. Materials Science, general 10. PHYSICAL CHEMISTRY 11. QUANTUM PHYSICS 12. Theoretical and Computational Chemistry Item Type eBook Multi-Media Links Please Click here for eBook Circulation Data Accession#   Call# Status Issued To Return Due On Physical Location I07857     On Shelf