Quantum Chemistry of Solids

Name: Quantum Chemistry of Solids
Brand: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
SKU: 9783642080227
Price: 108602 HUF
Availability: InStock

The LCAO First Principles Treatment of Crystals

Szerző: Robert A. Evarestov

Nyelv:

Kötés: Puha kötésű

Kiadó: Springer-Verlag Berlin and Heidelberg GmbH & Co. KG

Elérhetőség: Beszállítói készleten

Küldés 10-18 napon belül

108 602 Ft

Quantum Chemistry of Solids delivers a comprehensive account of the main features and possibilities...

Információk a könyvről

Szerző

Robert A. Evarestov

Nyelv

Angol

Kötés

Könyv - Puha kötésű

Kiadva

2010

oldal

560

EAN

9783642080227

ISBN

3642080227

Enbook ID

01653096

Kiadó

Springer-Verlag Berlin and Heidelberg GmbH & Co. KG

Súly

872

Méretek

155 x 235 x 29

Teljes leírás

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.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.

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Quantum Chemistry of Solids

The LCAO First Principles Treatment of Crystals

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Azok a vásárlók, akik ezt a könyvet megvásárolták, a következőket is megvásárolták