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Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures (Hardcover, 2nd ed. 2012): Robert A. Evarestov Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures (Hardcover, 2nd ed. 2012)
Robert A. Evarestov
R5,870 Discovery Miles 58 700 Ships in 10 - 15 working days

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)."

Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures (Paperback, 2nd ed. 2012): Robert A. Evarestov Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures (Paperback, 2nd ed. 2012)
Robert A. Evarestov
R5,839 Discovery Miles 58 390 Ships in 10 - 15 working days

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).

Quantum Chemistry of Solids - The LCAO First Principles Treatment of Crystals (Paperback, Softcover reprint of hardcover 1st... Quantum Chemistry of Solids - The LCAO First Principles Treatment of Crystals (Paperback, Softcover reprint of hardcover 1st ed. 2007)
Robert A. Evarestov
R8,789 Discovery Miles 87 890 Ships in 10 - 15 working days

This book 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, density-based (DFT) and hybrid hamiltonians. The second part deals with the applications of LCAO methods for calculations of bulk crystal properties.

Site Symmetry in Crystals - Theory and Applications (Paperback, Softcover reprint of the original 2nd ed. 1997): Robert A.... Site Symmetry in Crystals - Theory and Applications (Paperback, Softcover reprint of the original 2nd ed. 1997)
Robert A. Evarestov, Vyacheslav P. Smirnov
R4,189 Discovery Miles 41 890 Ships in 10 - 15 working days

Site Symmetry in Crystals is the first comprehensive account of the group-theoretical aspects of the site (local) symmetry approach to the study of crystalline solids. The efficiency of this approach, which is based on the concepts of simple induced and band representations of space groups, is demonstrated by considering newly developed applications to electron surface states, point defects, symmetry analysis in lattice dynamics, the theory of second-order phase transitions, and magnetically ordered and non-rigid crystals. Tables of simple induced respresentations are given for the 24 most common space groups, allowing the rapid analysis of electron and phonon states in complex crystals with many atoms in the unit cell.

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