Overview
- 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
Part of the book series: Springer Series in Solid-State Sciences (SSSOL, volume 153)
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Table of contents (11 chapters)
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Front Matter
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Theory
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Front Matter
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Back Matter
Keywords
About this book
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.
Authors and Affiliations
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)
Bibliographic Information
Book Title: Quantum Chemistry of Solids
Book Subtitle: The LCAO First Principles Treatment of Crystals
Authors: Robert A. Evarestov
Series Title: Springer Series in Solid-State Sciences
DOI: https://doi.org/10.1007/978-3-540-48748-7
Publisher: Springer Berlin, Heidelberg
eBook Packages: Physics and Astronomy, Physics and Astronomy (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2007
Softcover ISBN: 978-3-642-08022-7Published: 11 November 2010
eBook ISBN: 978-3-540-48748-7Published: 16 August 2007
Series ISSN: 0171-1873
Series E-ISSN: 2197-4179
Edition Number: 1
Number of Pages: XIV, 560
Number of Illustrations: 78 b/w illustrations
Topics: Theoretical and Computational Chemistry, Condensed Matter Physics, Physical Chemistry, Materials Science, general, Engineering, general, Quantum Physics