Overview

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.

Full Product Details

Author:   Robert A. Evarestov
Publisher:   Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
Imprint:   Springer-Verlag Berlin and Heidelberg GmbH & Co. K
Edition:   Softcover reprint of hardcover 1st ed. 2007
Volume:   153
Dimensions:   Width: 15.50cm , Height: 2.90cm , Length: 23.50cm
Weight:   0.872kg
ISBN:  

9783642080227

ISBN 10:   3642080227
Pages:   560
Publication Date:   11 November 2010
Audience:   Professional and scholarly ,  Professional & Vocational
Replaced By:   9783642303555
Format:   Paperback
Publisher's Status:   Active
Availability:   Out of print, replaced by POD  
We will order this item for you from a manufatured on demand supplier.

Table of Contents

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.

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Author Information

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)

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