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Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures (Hardcover, 2nd ed. 2012)
Loot Price: R5,870
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Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures (Hardcover, 2nd ed. 2012)
Series: Springer Series in Solid-State Sciences, 153
Expected to ship within 10 - 15 working days
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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)."
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