2010, ISBN: 9783642080227

[ED: Softcover], [PU: Springer / Springer Berlin Heidelberg / Springer, Berlin], Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities of LCA… Más…

[ED: Softcover], [PU: Springer / Springer Berlin Heidelberg / Springer, Berlin], 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. 2010. xiv, 560 S. XIV, 560 p. 78 illus. 235 mm Versandfertig in 6-10 Tagen, DE, [SC: 0.00], Neuware, gewerbliches Angebot, Offene Rechnung (Vorkasse vorbehalten)<

ISBN: 9783642080227

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 period… Más…

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., Springer<

2010, ISBN: 9783642080227

[ED: Softcover], [PU: Springer / Springer Berlin Heidelberg / Springer, Berlin], This book delivers a comprehensive account of the main features and possibilities of LCAO methods for the … Más…

[ED: Softcover], [PU: Springer / Springer Berlin Heidelberg / Springer, Berlin], This book 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, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties. 2010. xiv, 560 S. XIV, 560 p. 78 illus. 235 mm Versandfertig in 6-10 Tagen, DE, [SC: 0.00], Neuware, gewerbliches Angebot, Offene Rechnung (Vorkasse vorbehalten)<

ISBN: 9783642080227

This book 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 fi… Más…

This book 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, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties. New Textbooks>Trade Paperback>Science>Physics>Physics, Springer Berlin Heidelberg Core >1 >T<

2010, ISBN: 9783642080227

Springer, Taschenbuch, Auflage: Softcover reprint of hardcover 1st ed. 2007, 576 Seiten, Publiziert: 2010-11-11T00:00:01Z, Produktgruppe: Buch, Hersteller-Nr.: 78 black & white illustrati… Más…

Springer, Taschenbuch, Auflage: Softcover reprint of hardcover 1st ed. 2007, 576 Seiten, Publiziert: 2010-11-11T00:00:01Z, Produktgruppe: Buch, Hersteller-Nr.: 78 black & white illustrations, 126 blac, 1.76 kg, Maschinenbau, Ingenieurwissenschaften, Fachbücher, Kategorien, Bücher, Chemie, Naturwissenschaften & Technik, Materialien & Gase, Ingenieurwissenschaft & Technik, Mathematische Physik, Englische Bücher, Springer, 2010<