Quantum Chemistry of Solids: Lcao Treatment of Crystals and Nanostructures

By Robert A. Evarestov

Book Overview

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.

• Format: Hardcover
• Language: English
• ISBN: 3642303552
• ISBN13: 9783642303555
• Release Date: January 2013
• Publisher: Springer
• Length: 734 Pages
• Weight: 2.69 lbs.
• Dimensions: 1.6" x 6.1" x 9.2"