Quantum Chemistry of Solids: The LCAO First Principles Treatment of Crystals (Springer Series in Solid-State Sciences) (Hardcover)

by Robert A. Evarestov (Author)

Editorial Reviews

Product 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.

About the Author
Born 1937 in St.Petersburg (Russia). A study of Theoretical Physics at St.Petersburg State University ( SPBU).1964 PhD. From 1964 to 1968 assistant at SPBU, mathematical physics department. From 1968-quantum chemistry department at SPBU-associate Professor (1968). Professor (1979),since 1995 Head of Quantum Chemistry Department , SPBU. Full Member of Russian Academy of Natural Sciences (1992),Humboldt Foundation award winner ( 1998), foreign member of Latvian Academy of Science (2003), Author of 200 scientific publications on theory of symmetry and electronic structure of crystals and 6 books, including Site Symmetry in Crystals.Theory and applications, published in Springer Series in Solid State sciences in two editions ( 1993,1997)

Product Details

• Hardcover: 560 pages
• Publisher: Springer; 1 edition (May 7, 2007)
• Language: English
• ISBN-10: 3540487468
• ISBN-13: 978-3540487463
• Product Dimensions: 9.5 x 6.5 x 1.5 inches
• Shipping Weight: 2 pounds (View shipping rates and policies)
• Average Customer Review: 4.0 out of 5 stars See all reviews (1 customer review)
• Amazon.com Sales Rank: #2,518,694 in Books (See Bestsellers in Books)

Customer Reviews

Most Helpful Customer Reviews

4.0 out of 5 stars Index too slim..., March 16, 2009

By	Marino Vetuschi Zuccolini - See all my reviews (REAL NAME)

This book I think it is well written and complete for people who wants understand computational approach to solids and LCAO, but I think that both skilled and less skilled people reading this book have some difficulties in finding topics trhough index, that I think be too much "slim" respect to the high amount of information stored into the book. Thanks. marino