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Quantum Chemistry of Solids - Evarestov, Robert A.
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Evarestov, Robert A.:

Quantum Chemistry of Solids - Taschenbuch

2010, ISBN: 9783642080227

[ED: Softcover], [PU: Springer, Berlin], 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. 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 wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids. 2010. xiv, 560 S. 78 SW-Abb., 126 Tabellen. 235 mm Versandfertig in 3-5 Tagen, Neuware, gewerbliches Angebot

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Quantum Chemistry of Solids - Evarestov, Robert A.
Vergriffenes Buch, derzeit bei uns nicht verfügbar.
(*)

Evarestov, Robert A.:

Quantum Chemistry of Solids - Taschenbuch

2010, ISBN: 9783642080227

[ED: Softcover], [PU: Springer, Berlin], 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. 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 wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids.2010. xiv, 560 S. 78 SW-Abb., 126 Tabellen. 235 mmVersandfertig in 3-5 Tagen, [SC: 0.00]

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Quantum Chemistry of Solids - Robert A. Evarestov
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Robert A. Evarestov:
Quantum Chemistry of Solids - Taschenbuch

2010

ISBN: 3642080227

ID: 9612552286

[EAN: 9783642080227], Neubuch, [PU: Springer Nov 2010], This item is printed on demand - Print on Demand Titel. - 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 wave-function-based (Hartree-Fock), density-based (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between k-space solid-state physics and real-space quantum chemistry methods in the framework of cyclic model of an infinite crystal. The inclusion of electron correlation effects for periodic systems is considered on the basis of localized crystalline orbitals. The possibilities of LCAO methods for chemical bonding analysis in periodic systems are discussed. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties, including magnetic ordering and crystal structure optimization. The discussion of the results of some supercell calculations of point defects in non-metallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids. 576 pp. Englisch

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Quantum Chemistry Of Solids
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Quantum Chemistry Of Solids - neues Buch

ISBN: 9783642080227

ID: 11184654

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. 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. Books, Science and Geography~~Chemistry~~Physical Chemistry, Quantum Chemistry Of Solids~~Book~~9783642080227~~Robert A. Evarestov, , , , , , , , , ,, [PU: Springer, Berlin/Heidelberg/New York, NY]

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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals - Robert Evarestov
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Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals - neues Buch

ISBN: 9783642080227

ID: 978364208022

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. Robert Evarestov, Books, Science and Nature, Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals Books>Science and Nature, Springer Berlin Heidelberg

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Quantum Chemistry of Solids
Autor:

Evarestov, Robert A.

Titel:

Quantum Chemistry of Solids

ISBN-Nummer:

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.

Detailangaben zum Buch - Quantum Chemistry of Solids


EAN (ISBN-13): 9783642080227
ISBN (ISBN-10): 3642080227
Taschenbuch
Erscheinungsjahr: 2010
Herausgeber: Springer-Verlag GmbH
576 Seiten
Gewicht: 0,859 kg
Sprache: eng/Englisch

Buch in der Datenbank seit 04.11.2012 08:51:25
Buch zuletzt gefunden am 09.11.2016 10:41:12
ISBN/EAN: 9783642080227

ISBN - alternative Schreibweisen:
3-642-08022-7, 978-3-642-08022-7

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