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Materials | Quantum Chemistry of Solids - LCAO Treatment of Crystals and Nanostructures

Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

Evarestov, R.A.

2nd ed.

2nd ed. 2012, XVIII, 734 p. 290 illus.

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  • Basic theoretical book or low dimensional systems and nanostructures (surfaces, nanotubes, point defects)
  • Explains the efficiency of scalar-relativistic LCAO method for solids
  • Describes phase transitions in solids
  • Discusses the formalism of line symmetry groups for one-periodic (1D) nanostructures  
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).

Content Level » Research

Keywords » Hartree-Fock (Kohn-Sham) LCAO calculations - dielectric constants of crystals - first principles LCAO calculations for solids - inorganic nanotubes computer modeling - point defects in crystals computer modeling - surface of solids computer modeling - symmetry of crystalline structures

Related subjects » Condensed Matter Physics - Materials - Physical Chemistry

Table of contents 

Space Groups and Crystalline Structures.- Symmetry and Localization of Crystalline Orbitals.- Hartree–Fock LCAO Method for Periodic Systems.- Electron Correlations in Molecules and Crystals.- Semi-empirical LCAO Methods for Molecules and Periodic Systems.- Kohn–Sham LCAO Method for Periodic Systems.- Basis Sets and Pseudopotentials in Periodic LCAO Calculations.- LCAO Calculations of Perfect-Crystal Properties.- Modeling and LCAO Calculations of Point Defects in Crystals.- Surface Modeling in LCAO Calculations of Metal Oxides.- LCAO Calculations on Uranium Nitrides and Oxides.- Symmetry and Modeling of  BN, TiO2 and SrTiO3 Nanotubes.

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