Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures
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 an...
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| Format: | eBook |
| Language: | English |
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Berlin, Heidelberg
Springer Berlin Heidelberg
2012, 2012
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| Edition: | 2nd ed. 2012 |
| Series: | Springer Series in Solid-State Sciences
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| Online Access: | |
| Collection: | Springer eBooks 2005- - Collection details see MPG.ReNa |
Table of Contents:
- Space Groups and Crystalline Structures
- Symmetry and Localization of Crystalline Orbitals
- Hartree–Fock LCAO Method for Periodic Systems
- Electron Correlations in Molecules and Crystals
- Semi-empirical LCAO Methods for Molecules and Periodic Systems
- Kohn–Sham LCAO Method for Periodic Systems
- Basis Sets and Pseudopotentials in Periodic LCAO Calculations
- LCAO Calculations of Perfect-Crystal Properties
- Modeling and LCAO Calculations of Point Defects in Crystals
- Surface Modeling in LCAO Calculations of Metal Oxides
- LCAO Calculations on Uranium Nitrides and Oxides
- Symmetry and Modeling of BN, TiO2 and SrTiO3 Nanotubes