Titlebook: Quantum Chemistry of Solids; LCAO Treatment of Cr Robert A. Evarestov Book 2012Latest edition Springer-Verlag Berlin Heidelberg 2012 Hartre

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Symmetry and Localization of Crystalline OrbitalsThe quantum chemistry of solids mainly deals with those physical and chemical properties of solids that depend on the electronic structure.

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Hartree–Fock LCAO Method for Periodic SystemsThe extension of one–electron approximation (restricted, unrestricted, and restricted open–shell one–determinant Hartree–Fock methods) to periodic systems is discussed.

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Electron Correlations in Molecules and CrystalsThe basic principles of CI, MCSCF, and CC post-HF methods for molecules with regard to the electron correlation effects are discussed. These methods are directly extended to the crystalline solids in the framework of the molecular cluster model.

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Semiempirical LCAO Methods for Molecules and Periodic SystemsThe limitations of the first-principles HF LCAO calculations of the periodic systems are caused mainly by the necessity to evaluate of multicenter two-electron integrals whose number grows proportionally as N4 (N is the number of AOs used).

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Basis Sets and Pseudopotentials in Periodic LCAO CalculationsThe following three approaches to the basis-set choice define three types of methods of electronic-structure calculations in crystals : atomic-sphere (AS) methods, planewave (PW) methods, and localized atomic-like orbitals (LCAO) methods.

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LCAO Calculations on Uranium NitridesThe pseudopotentials constructed in relativistic calculations for free atoms (relativistic core pseudopotentials—RCP) are used in the scalar-relativistic calculations of molecules and crystals, on the assumption that RCP rather accurately reflects one-electron states and properties of a system.

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Symmetry and Modeling of BN, TiO2, and SrTiO3 NanotubesThe commensurate line groups (also called monoperiodic groups) are symmetry groups of three-dimensional objects translationally periodic along a line-stereoregular polymers, nanotubes, and nanorods. The symmetry groups of nanoribbons and nanowires (75 rod groups) form a finite subset of an infinite number of line groups.

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Robert A. EvarestovBasic theoretical book or low dimensional systems and nanostructures (surfaces, nanotubes, point defects).Explains the efficiency of scalar-relativistic LCAO method for solids.Describes phase transiti

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