Quantum Chemistry of Solids LCAO Treatment of Crystals and Nanostructures /

• Κύριος συγγραφέας: Evarestov, Robert A. (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2012.
• Έκδοση: 2nd ed. 2012.
• Σειρά: Springer Series in Solid-State Sciences, 153
• Θέματα: Physics.; Physical chemistry.; Solid state physics.; Crystallography.; Nanoscale science.; Nanoscience.; Nanostructures.; Solid State Physics.; Nanoscale Science and Technology.; Physical Chemistry.

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...

Πίνακας περιεχομένων:

• 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.