Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals

This book delivers a comprehensive treatment of quantum chemistry of solids exceeding the scope of already existing books. It covers 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, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties. 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.

Born 1937 in St.Petersburg (Russia). A study of Theoretical Physics at St.Petersburg State University ( SPBU).1964 PhD. From 1964 to 1968 assistant at SPBU, mathematical physics department. From 1968-quantum chemistry department at SPBU-associate Professor (1968). Professor (1979), since 1995 Head of Quantum Chemistry Department, SPBU. Full Member of Russian Academy of Natural Sciences (1992), Humboldt Foundation award winner ( 1998), foreign member of Latvian Academy of Science (2003), Author of 200 scientific publications on theory of symmetry and electronic structure of crystals and 6 books, including Site Symmetry in Crystals.Theory and applications, published in Springer Series in Solid State sciences in two editions ( 1993,1997)