Cantitate/Preț
Produs

Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals: Springer Series in Solid-State Sciences, cartea 153

Autor Robert A. Evarestov
en Limba Engleză Paperback – 11 noi 2010
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.
Citește tot Restrânge

Toate formatele și edițiile

Toate formatele și edițiile Preț Express
Paperback (2) 120284 lei  43-57 zile
  Springer Berlin, Heidelberg – 26 iun 2015 120284 lei  43-57 zile
  Springer Berlin, Heidelberg – 11 noi 2010 182397 lei  43-57 zile
Hardback (1) 120896 lei  43-57 zile
  Springer Berlin, Heidelberg – 18 ian 2013 120896 lei  43-57 zile

Din seria Springer Series in Solid-State Sciences

Preț: 182397 lei

Preț vechi: 222435 lei
-18% Nou

Puncte Express: 2736

Preț estimativ în valută:
34911 36385$ 29061£

Carte tipărită la comandă

Livrare economică 06-20 ianuarie 25

Preluare comenzi: 021 569.72.76

Specificații

ISBN-13: 9783642080227
ISBN-10: 3642080227
Pagini: 576
Ilustrații: XIV, 560 p. 78 illus.
Dimensiuni: 155 x 235 x 30 mm
Greutate: 0.79 kg
Ediția:Softcover reprint of hardcover 1st ed. 2007
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria Springer Series in Solid-State Sciences

Locul publicării:Berlin, Heidelberg, Germany

Public țintă

Research

Cuprins

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.

Notă biografică

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)

Textul de pe ultima copertă

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.

Caracteristici

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