Quantum Chemistry of Solids : The LCAO First Principles Treatment of Crystals Paperback / softback
by Robert A. Evarestov
Part of the Springer Series in Solid-State Sciences series
Paperback / softback
Description
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.
Information
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Item not Available
- Format:Paperback / softback
- Pages:560 pages, 126 Tables, black and white; 78 Illustrations, black and white; XIV, 560 p. 78 illus.
- Publisher:Springer-Verlag Berlin and Heidelberg GmbH & Co. K
- Publication Date:10/11/2010
- Category:
- ISBN:9783642080227
Other Formats
- PDF from £190.83
Information
-
Item not Available
- Format:Paperback / softback
- Pages:560 pages, 126 Tables, black and white; 78 Illustrations, black and white; XIV, 560 p. 78 illus.
- Publisher:Springer-Verlag Berlin and Heidelberg GmbH & Co. K
- Publication Date:10/11/2010
- Category:
- ISBN:9783642080227
