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Quantum chemistry of solids: LCAO treatment of crystals and nanostructures/ Robert A. Evarestov

By: Evarestov, Robert AMaterial type: Text

TextSeries: Springer series in solid-state sciences, 153Publication details: New York: Springer, 2012Edition: 2nd edDescription: xviii, 734 p. : ill. ; 25 cmISBN: 9783642303555Subject(s): Quantum chemistry | Solids | Molecular orbitals | Quantum chemistry--Mathematics | Atomic orbitals | Physical organic chemistryDDC classification: 541.28

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.

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Holdings
Item type	Current library	Call number	Status	Notes	Date due	Barcode	Item holds
General Books Science Library	Science Library, Sikkim University Science Library General Section	541.28 EVA/Q (Browse shelf(Opens below))	Available	Books For SU Science Library		P41384

Total holds: 0

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.

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