ENGLISH

Quantum chemistry of solids: the LCAO first principles treatment of crystals

By Robert A. Evarestov

Book information

Publisher
Springer
Year
2007
ISBN
3540487468, 9783540487463, 9783540487487
LCC
QD462 .E84 2007
Open Library ID
OL22762218M
Language
english
Format
PDF
Filesize
6 MB (6210503 bytes)
Series
Springer Series in Solid-State Sciences
Edition
1
Pages
558\558
Library
Kolxo3
Time added
2009-07-20 03:45:11

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.

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