Quantum Chemistry of Solids: The Lcao First Principles Treatment of Crystals

By Robert A. Evarestov

This book delivers a comprehensive treatment of quantum chemistry of solids exceeding the scope of already existing books. It covers 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. 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.

• Format: Paperback
• Language: English
• ISBN: 3642080227
• ISBN13: 9783642080227
• Release Date: November 2010
• Publisher: Springer
• Length: 560 Pages
• Weight: 1.75 lbs.
• Dimensions: 1.2" x 6.1" x 9.2"