Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals Paperback - 2010
by Robert A. Evarestov
From the publisher
From the rear cover
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.
Details
- Title Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals
- Author Robert A. Evarestov
- Binding Paperback
- Edition 1st edition
- Pages 560
- Volumes 1
- Language ENG
- Publisher Springer
- Date 2010-11-11
- ISBN 9783642080227 / 3642080227
- Weight 1.75 lbs (0.79 kg)
- Dimensions 9.21 x 6.14 x 1.17 in (23.39 x 15.60 x 2.97 cm)
- Dewey Decimal Code 541.28
About the author
More Copies for Sale
Quantum Chemistry of Solids
by Robert A. Evarestov
- New
- Paperback
- Note
- International Edition
- Condition
- New
- Edition
- 1st edition
- Binding
- Paperback
- Quantity Available
- 50
- Seller
-
Mongkok, Hong Kong
- Item Price
-
A$91.33A$7.58 shipping to USA
Show Details
Quantum Chemistry of Solids : The LCAO First Principles Treatment of Crystals
by Robert A. Evarestov
- New
- Condition
- New
- ISBN 10 / ISBN 13
- 9783642080227 / 3642080227
- Quantity Available
- 280
- Seller
-
Uxbridge, Greater London, United Kingdom
- Item Price
-
A$441.27A$15.43 shipping to USA
Show Details
Quantum Chemistry of Solids
by Robert A. Evarestov
- New
- Condition
- New
- ISBN 10 / ISBN 13
- 9783642080227 / 3642080227
- Quantity Available
- 4
- Seller
-
Woodside, New York, United States
- Item Price
-
A$519.95A$6.08 shipping to USA
Show Details
Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences)
by Robert A. Evarestov
- New
- Paperback
- Condition
- New
- Binding
- Paperback
- ISBN 10 / ISBN 13
- 9783642080227 / 3642080227
- Quantity Available
- 2
- Seller
-
Exeter, Devon, United Kingdom
- Item Price
-
A$660.94A$19.31 shipping to USA