Quantum Chemistry of Solids
Springer Berlin (Verlag)
978-3-540-48746-3 (ISBN)
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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)
From the contents
Introduction.- Part 1 Theory: Symmetry of Periodic Solids. LCAO Hartree-Fock and Density Functional Methods.- Space groups and crystal structure. Irreducible representations of space groups.- Site symmetry and induced representations of point and space groups.- Use of the space symmetry groups in LCAO methods.- One electron and one determinant approximations for crystals.- Hartree-Fock-Roothaan (LCAO) method for periodic solids.- DFT LCAO methods for periodic solids.- Part 2 Applications: LCAO calculations of a bulk crystal properties, point defects and surfaces. Band structure, optical properties and density of states in bulk crystals. Crystal structure optimization in LCAO methods.- Localized orbitals in crystals. Chemical bonding in periodic solids.- LCAO calculations of magnetic ordering in transition metal oxides.- Wannier functions and Berry phase.- Molecular Cluster model of defective crystal. Point defects in ionic solids.- Supercell model of defective crystal. Point defects in semiconductors.- Single and Repeating slab models of surface.- LCAO surface calculations on rutile and perovskite crystals.- Molecular cluster models of adsorption.
| Erscheint lt. Verlag | 24.9.2007 |
|---|---|
| Reihe/Serie | Springer Series in Solid-State Sciences ; 153 |
| Sprache | englisch |
| Maße | 160 x 240 mm |
| Gewicht | 965 g |
| Einbandart | gebunden |
| Themenwelt | Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik |
| Schlagworte | Electronic structure of crystals • Festkörperchemie • Point defects • Quantenchemie • Quantum Chemistry • Site symmetry • Surface models |
| ISBN-10 | 3-540-48746-8 / 3540487468 |
| ISBN-13 | 978-3-540-48746-3 / 9783540487463 |
| Zustand | Neuware |
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