Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

AvRobert A. Evarestov

Häftad, Engelska, 2015

Del i serien Springer Series in Solid-State Sciences

2 117 kr

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2 634 kr

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2015-06-26
Mått:155 x 235 x 41 mm
Vikt:1 118 g
Format:Häftad
Språk:Engelska
Serie:Springer Series in Solid-State Sciences
Antal sidor:734
Upplaga:2
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783642430411

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Mer om författaren

Head of Department of Quantum Chemistry (from 1995), Professor (from 1980), Full Member of Russian Academy of Natural Sciences (from1992), Merited Scientist of Russian Federation (from 1998), Humboldt Foundation Awardee (from1998 ), Foreign Member of Latvian Academy of Science (from 2004), Honoured Professor of St. Petersburg University (from 2008).Author of 260 publications in Russian and International scientific journals, including 7 monographs. Hirsch index 21

Innehållsförteckning

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.