Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

Nonfiction, Science & Nature, Science, Other Sciences, Nanostructures, Physics, Solid State Physics
Cover of the book Quantum Chemistry of Solids by Robert A. Evarestov, Springer Berlin Heidelberg
View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart
Author: Robert A. Evarestov ISBN: 9783642303562
Publisher: Springer Berlin Heidelberg Publication: January 19, 2013
Imprint: Springer Language: English
Author: Robert A. Evarestov
ISBN: 9783642303562
Publisher: Springer Berlin Heidelberg
Publication: January 19, 2013
Imprint: Springer
Language: English

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 Hartree-Fock(HF), Density Function theory(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. 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.  In the second edition two new chapters are added in the application part II of the book.
 Chapter 12  deals with the recent LCAO calculations and illustrates  the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes.
New material  is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of  the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of  electronic,  vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).

View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart

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 Hartree-Fock(HF), Density Function theory(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. 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.  In the second edition two new chapters are added in the application part II of the book.
 Chapter 12  deals with the recent LCAO calculations and illustrates  the efficiency of the scalar-relativistic LCAO method for solids, containing heavy atoms. Chapter 13 deals with the symmetry properties and the recent applications of LCAO method to inorganic nanotubes.
New material  is added to chapter 9 devoted to LCAO calculations of perfect-crystal properties. The possibilities of LCAO method for calculation of  the high-frequency dielectric constants of crystals and the description of phase transitions in solids are discussed. The efficiency of LCAO method in the quantum-mechanics-molecular dynamics approach to the interpretation of x-ray absorption and EXAFS spectra is illustrated. A new section is devoted to recent LCAO calculations of  electronic,  vibrational and magnetic properties of tungstates MeWO4 (Me: Fe,Co,Ni,Cu,Zn,Cd).

More books from Springer Berlin Heidelberg

Cover of the book Pocket Guide to Biomolecular NMR by Robert A. Evarestov
Cover of the book Mammalian Cell Cultures for Biologics Manufacturing by Robert A. Evarestov
Cover of the book Software Engineering and Formal Methods by Robert A. Evarestov
Cover of the book Magnetic Resonance Imaging of the Knee by Robert A. Evarestov
Cover of the book Basic Concepts of String Theory by Robert A. Evarestov
Cover of the book The Ebro River Basin by Robert A. Evarestov
Cover of the book Software Project Management in a Changing World by Robert A. Evarestov
Cover of the book Radiology of Blunt Trauma of the Chest by Robert A. Evarestov
Cover of the book Wärmefußabdrücke und Energieeffizienz by Robert A. Evarestov
Cover of the book New Trends in Distribution Logistics by Robert A. Evarestov
Cover of the book Die 10 Gebote des gesunden Menschenverstands by Robert A. Evarestov
Cover of the book Case-Based Reasoning by Robert A. Evarestov
Cover of the book Fallübungen Care und Case Management by Robert A. Evarestov
Cover of the book Huckepack durch die Kinderonkologie by Robert A. Evarestov
Cover of the book Transactions on Computational Collective Intelligence XXXI by Robert A. Evarestov
We use our own "cookies" and third party cookies to improve services and to see statistical information. By using this website, you agree to our Privacy Policy