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.

1;Preface;72;Contents;93;Theory;153.1;1 Introduction;163.2;2 Space Groups and Crystalline Structures;193.3;3 Symmetry and Localization of Crystalline Orbitals;593.4;4 Hartree-Fock LCAO Method for Periodic Systems;1163.5;5 Electron Correlations in Molecules and Crystals;1583.6;6 Semiempirical LCAO Methods for Molecules and Periodic Systems;2033.7;7 Kohn-Sham LCAO Method for Periodic Systems;2404;Applications;2874.1;8 Basis Sets and Pseudopotentials in Periodic LCAO Calculations;2884.2;9 LCAO Calculations of Perfect-crystal Properties;3344.3;10 Modeling and LCAO Calculations of Point Defects in Crystals;4164.4;11 Surface Modeling in LCAO Calculations of Metal Oxides;4654.5;A Matrices of the Symmetrical Supercell Transformations of 14 Three- dimensional Bravais Lattices;5264.6;B Reciprocal Matrices of the Symmetric Supercell Transformations of the Three Cubic Bravais Lattices;5294.7;C Computer Programs for Periodic Calculations in Basis of Localized Orbitals;5305;References;5336;Index;555