Quantum Chemistry of Solids The LCAO First Principles Treatment of Crystals /
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...
| Κύριος συγγραφέας: | |
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| Συγγραφή απο Οργανισμό/Αρχή: | |
| Μορφή: | Ηλεκτρονική πηγή Ηλ. βιβλίο |
| Γλώσσα: | English |
| Έκδοση: |
Berlin, Heidelberg :
Springer Berlin Heidelberg,
2007.
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| Σειρά: | Springer Series in Solid-State Sciences,
153 |
| Θέματα: | |
| Διαθέσιμο Online: | Full Text via HEAL-Link |
Πίνακας περιεχομένων:
- 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.
