Quantum Chemistry of Solids

LCAO Treatment of Crystals and Nanostructures

Authors:

ISBN: 978-3-642-30355-5 (Print) 978-3-642-30356-2 (Online)

Table of contents (13 chapters)

  1. Front Matter

    Pages i-xviii

  2. Theory

    1. Front Matter

      Pages 1-1

    2. No Access

      Book Chapter

      Pages 3-5

      Introduction

    3. No Access

      Book Chapter

      Pages 7-46

      Space Groups and Crystalline Structures

    4. No Access

      Book Chapter

      Pages 47-107

      Symmetry and Localization of Crystalline Orbitals

    5. No Access

      Book Chapter

      Pages 109-155

      Hartree–Fock LCAO Method for Periodic Systems

    6. No Access

      Book Chapter

      Pages 157-206

      Electron Correlations in Molecules and Crystals

    7. No Access

      Book Chapter

      Pages 207-249

      Semiempirical LCAO Methods for Molecules and Periodic Systems

    8. No Access

      Book Chapter

      Pages 251-301

      Kohn–Sham LCAO Method for Periodic Systems

  3. Applications

    1. Front Matter

      Pages 303-303

    2. No Access

      Book Chapter

      Pages 305-356

      Basis Sets and Pseudopotentials in Periodic LCAO Calculations

    3. No Access

      Book Chapter

      Pages 357-488

      LCAO Calculations of Perfect-Crystal Properties

    4. No Access

      Book Chapter

      Pages 489-540

      Modeling and LCAO Calculations of Point Defects in Crystals

    5. No Access

      Book Chapter

      Pages 541-601

      Surface Modeling in LCAO Calculations of Metal Oxides

    6. No Access

      Book Chapter

      Pages 603-630

      LCAO Calculations on Uranium Nitrides

    7. No Access

      Book Chapter

      Pages 631-690

      Symmetry and Modeling of BN, TiO2, and SrTiO3 Nanotubes

  4. Back Matter

    Pages 691-734