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Quantum chemistry of solids : LCAO treatment of crystals and nanostructures

Author: R A Ėvarestov
Publisher: Berlin ; New York : Springer, ©2012.
Series: Springer series in solid-state sciences, 153.
Edition/Format:   eBook : Document : English : 2nd edView all editions and formats
Database:WorldCat
Summary:
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 the use of Hartree-Fock(HF), Density Function theory(DFT) and hybrid Hamiltonians. The translation and site symmetry  Read more...
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Genre/Form: Electronic books
Material Type: Document, Internet resource
Document Type: Internet Resource, Computer File
All Authors / Contributors: R A Ėvarestov
ISBN: 9783642303562 3642303560
OCLC Number: 826299334
Description: 1 online resource.
Contents: Theory --
Introduction --
Space Groups and Crystalline Structures --
Symmetry and Localization of Crystalline Orbitals --
Hartree-Fock LCAO Method for Periodic Systems --
Electron Correlations in Molecules and Crystals --
Semiempirical LCAO Methods for Molecules and Periodic Systems --
Kohn-Sham LCAO Method for Periodic Systems --
Applications --
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 --
Symmetry and Modeling of BN, TiO₂, and SrTiO₃ Nanotubes.
Series Title: Springer series in solid-state sciences, 153.
Responsibility: Robert A. Evarestov.
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Abstract:

This updated second edition of the basic theoretical book on low dimensional systems and nanostructures delivers a comprehensive survey of the main features of LCAO methods for first principle  Read more...

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