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Quantum Chemistry of Solids
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Quantum Chemistry of Solids - novo libro

ISBN: 9783642080227

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 period… mais…

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Quantum Chemistry of Solids - Evarestov, Robert A.
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Quantum Chemistry of Solids - Livro de bolso

2010, ISBN: 9783642080227

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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals Robert A. Evarestov Author
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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals Robert A. Evarestov Author - novo libro

ISBN: 9783642080227

This book 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 fi… mais…

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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences, Band 153) - Evarestov, Robert A.
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Evarestov, Robert A.:
Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences, Band 153) - Livro de bolso

2010, ISBN: 9783642080227

Springer, Taschenbuch, Auflage: Softcover reprint of hardcover 1st ed. 2007, 576 Seiten, Publiziert: 2010-11-11T00:00:01Z, Produktgruppe: Buch, Hersteller-Nr.: 78 black & white illustrati… mais…

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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences, Band 153) - Evarestov, Robert A.
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Evarestov, Robert A.:
Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences, Band 153) - Livro de bolso

2010, ISBN: 9783642080227

Springer, Taschenbuch, Auflage: Softcover reprint of hardcover 1st ed. 2007, 576 Seiten, Publiziert: 2010-11-11T00:00:01Z, Produktgruppe: Buch, Hersteller-Nr.: 78 black & white illustrati… mais…

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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals Robert A. Evarestov Author
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9783642080227


This book 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 wave-function-based, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

Dados detalhados do livro - Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals Robert A. Evarestov Author


EAN (ISBN-13): 9783642080227
ISBN (ISBN-10): 3642080227
Livro de capa dura
Livro de bolso
Ano de publicação: 2010
Editor/Editora: Springer Berlin Heidelberg Core >1 >T
576 Páginas
Peso: 0,859 kg
Língua: eng/Englisch

Livro na base de dados desde 2012-11-04T07:51:25+00:00 (Lisbon)
Página de detalhes modificada pela última vez em 2024-01-30T13:30:35+00:00 (Lisbon)
Número ISBN/EAN: 9783642080227

Número ISBN - Ortografia alternativa:
3-642-08022-7, 978-3-642-08022-7
Ortografia alternativa e termos de pesquisa relacionados:
Título do livro: quantum chemistry, principles chemistry, solid state chemistry, first principles

Dados da editora

Autor: Robert A. Evarestov
Título: Springer Series in Solid-State Sciences; Quantum Chemistry of Solids - The LCAO First Principles Treatment of Crystals
Editora: Springer; Springer Berlin
560 Páginas
Ano de publicação: 2010-11-11
Berlin; Heidelberg; DE
Impresso / Feito em
Língua: Inglês
266,43 € (DE)
273,90 € (AT)
332,15 CHF (CH)
POD
XIV, 560 p. 78 illus.

BC; Hardcover, Softcover / Chemie/Theoretische Chemie; Quanten- und theoretische Chemie; Verstehen; Adsorption; Electronic structure of crystals; Point defects; Quantum chemistry; Site symmetry; Surface models; semiconductor; Theoretical Chemistry; Condensed Matter Physics; Physical Chemistry; Materials Science; Technology and Engineering; Quantum Physics; Physik der kondensierten Materie (Flüssigkeits- und Festkörperphysik); Physikalische Chemie; Materialwissenschaft; Ingenieurswesen, Maschinenbau allgemein; Quantenphysik (Quantenmechanik und Quantenfeldtheorie); BB; EA

From the contents Introduction.- Part 1 Theory: Symmetry of Periodic Solids. LCAO Hartree-Fock and Density Functional Methods.- Space groups and crystal structure. Irreducible representations of space groups.- Site symmetry and induced representations of point and space groups.- Use of the space symmetry groups in LCAO methods.- One electron and one determinant approximations for crystals.- Hartree-Fock-Roothaan (LCAO) method for periodic solids.- DFT LCAO methods for periodic solids.- Part 2 Applications: LCAO calculations of a bulk crystal properties, point defects and surfaces. Band structure, optical properties and density of states in bulk crystals. Crystal structure optimization in LCAO methods.- Localized orbitals in crystals. Chemical bonding in periodic solids.- LCAO calculations of magnetic ordering in transition metal oxides.- Wannier functions and Berry phase.- Molecular Cluster model of defective crystal. Point defects in ionic solids.- Supercell model of defective crystal. Point defects in semiconductors.- Single and Repeating slab models of surface.- LCAO surface calculations on rutile and perovskite crystals.- Molecular cluster models of adsorption.
Comprehensive treatment of quantum chemistry of solids exceeding the scope of already existing books Appeals also to materials scientists Includes supplementary material: sn.pub/extras

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