Quantum Chemistry of Solids
The LCAO First Principles Treatment of Crystals
E-Book
This book 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, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.
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)
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)
1;Preface;7 2;Contents;9 3;Theory;15 3.1;1 Introduction;16 3.2;2 Space Groups and Crystalline Structures;19 3.3;3 Symmetry and Localization of Crystalline Orbitals;59 3.4;4 Hartree-Fock LCAO Method for Periodic Systems;116 3.5;5 Electron Correlations in Molecules and Crystals;158 3.6;6 Semiempirical LCAO Methods for Molecules and Periodic Systems;203 3.7;7 Kohn-Sham LCAO Method for Periodic Systems;240 4;Applications;287 4.1;8 Basis Sets and Pseudopotentials in Periodic LCAO Calculations;288 4.2;9 LCAO Calculations of Perfect-crystal Properties;334 4.3;10 Modeling and LCAO Calculations of Point Defects in Crystals;416 4.4;11 Surface Modeling in LCAO Calculations of Metal Oxides;465 4.5;A Matrices of the Symmetrical Supercell Transformations of 14 Three- dimensional Bravais Lattices;526 4.6;B Reciprocal Matrices of the Symmetric Supercell Transformations of the Three Cubic Bravais Lattices;529 4.7;C Computer Programs for Periodic Calculations in Basis of Localized Orbitals;530 5;References;533 6;Index;555
Evarestov, Robert A.
| ISBN | 9783540487487 |
|---|---|
| Artikelnummer | 9783540487487 |
| Medientyp | E-Book - PDF |
| Auflage | 2. Aufl. |
| Copyrightjahr | 2007 |
| Verlag | Springer-Verlag |
| Umfang | 560 Seiten |
| Sprache | Englisch |
| Kopierschutz | Adobe DRM |
