Quantum Chemistry of Solids (eBook)

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)

Preface 7
Contents 9
Theory 15
1 Introduction 16
2 Space Groups and Crystalline Structures 19
3 Symmetry and Localization of Crystalline Orbitals 59
4 Hartree–Fock LCAO Method for Periodic Systems 116
5 Electron Correlations in Molecules and Crystals 158
6 Semiempirical LCAO Methods for Molecules and Periodic Systems 203
7 Kohn–Sham LCAO Method for Periodic Systems 240
Applications 287
8 Basis Sets and Pseudopotentials in Periodic LCAO Calculations 288
9 LCAO Calculations of Perfect-crystal Properties 334
10 Modeling and LCAO Calculations of Point Defects in Crystals 416
11 Surface Modeling in LCAO Calculations of Metal Oxides 465
A Matrices of the Symmetrical Supercell Transformations of 14 Three- dimensional Bravais Lattices 526
B Reciprocal Matrices of the Symmetric Supercell Transformations of the Three Cubic Bravais Lattices 529
C Computer Programs for Periodic Calculations in Basis of Localized Orbitals 530
References 533
Index 555