Quantum chemistry of solids : the LCAO first principles treatment of crystals
 Author/Creator
 Ėvarestov, R. A. (Robert Aleksandrovich)
 Language
 English.
 Imprint
 Berlin ; London : Springer, 2007.
 Physical description
 xiv, 557 p. : ill.; 24 cm.
 Series
 Springer series in solidstate sciences ; 153.
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Contents/Summary
 Bibliography
 Includes bibliographical references (p. [531]552) and index.
 Contents

 From the contents Introduction. Part 1 Theory: Symmetry of Periodic Solids. LCAO HartreeFock 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. HartreeFockRoothaan (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.
 (source: Nielsen Book Data)
 Publisher's Summary
 "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 wavefunctionbased (HartreeFock), densitybased (DFT) and hybrid hamiltonians. The translation and site symmetry consideration is included to establish connection between kspace solidstate physics and realspace 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 nonmetallic solids and of the crystalline surfaces electronic structure illustrates the efficiency of LCAO method for solids.
(source: Nielsen Book Data)
Subjects
 Subject
 Quantum chemistry.
 Solids.
Bibliographic information
 Publication date
 2007
 Responsibility
 Robert A. Evarestov.
 Series
 Springer series in solidstate sciences ; v. 153
 ISBN
 9783540487463
 3540487468