Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals

Evarestov, Robert A.

ISBN 10: 3642080227 / ISBN 13: 9783642080227

Published by Springer-Verlag Berlin and Heidelberg GmbH & Co. K, Berlin, 2010

About this Item

***INTERNATIONAL EDITION*** Read carefully before purchase: This book is the international edition in mint condition with the different ISBN and book cover design, the major content is printed in full English as same as the original North American edition. The book printed in black and white, generally send in twenty-four hours after the order confirmed. All shipments contain tracking numbers. Great professional textbook selling experience and expedite shipping service. Trade paperback (US). 574 p. Springer Series in Solid-State Sciences., v. 153. Audience: Professional and scholarly.

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Bibliographic Details

• Title: Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals
• Publisher: Springer-Verlag Berlin and Heidelberg GmbH & Co. K, Berlin
• Publication Date: 2010
• Language: English
• ISBN 10: 3642080227
• ISBN 13: 9783642080227
• Binding: Trade paperback
• Edition: First edition. INTERNATIONAL EDITION
• Condition: New in new dust jacket.

About this title

Synopsis

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.

About the Author

Born 1937 in St.Petersburg (Russia). A study of Theoretical Physics at St.Petersburg State University ( SPBU).1964 PhD. From 1964 to 1968 assistant at SPBU, mathematical physics department. From 1968-quantum chemistry department at SPBU-associate Professor (1968). Professor (1979),since 1995 Head of Quantum Chemistry Department , SPBU. Full Member of Russian Academy of Natural Sciences (1992),Humboldt Foundation award winner ( 1998), foreign member of Latvian Academy of Science (2003), Author of 200 scientific publications on theory of symmetry and electronic structure of crystals and 6 books, including Site Symmetry in Crystals.Theory and applications, published in Springer Series in Solid State sciences in two editions ( 1993,1997)