Quantum Chemistry of Solids

Part I. Theory

1. Introduction

2. Space Groups and Crystalline Structures

3. Symmetry and Localization of Crystalline Orbitals

4. Hartree-Fock LCAO Method for Periodic Systems

5. Electron Correlations in Molecules and Crystals

6. Semiempirical LCAO Methods for Molecules and Periodic Systems

7. Kohn-Sham LCAO Method for Periodic Systems

Part II. Applications

8. Basis Sets and Pseudopotentials in Periodic LCAO Calculations

9. LCAO Calculations of Perfect-crystal Properties

10. Modeling and LCAO Calculations of Point Defects in Crystals

11. Surface Modeling in LCAO Calculations of Metal Oxides

DRM-restrictions

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Keywords: SCIENCE / Physics SCI055000