Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

1. Front Matter

   Pages I-VII

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2. Crystal Lattices and Crystal Symmetry

   • Davide Viterbo

   Pages 1-29

3. The Language of Band Theory

   • Roberto Dovesi

   Pages 31-46

4. Ab-Initio Approaches to the Quantum-Mechanical Treatment of periodic Systems

   • Cesare Pisani

   Pages 47-75

5. Reciprocal Space Integration and Special-Point Techniques

   • Andrea Dal Corso

   Pages 77-89

6. Numerical Integration in Density Functional Methods with Linear Combination of Atomic Orbitals

   • Mauro Causà

   Pages 91-100

7. Hartree-Fock Treatment of Spin-Polarized Crystals

   • Edoardo Aprà

   Pages 101-112

8. The Quantum Theory of Periodic Systems on Modern Computers

   • Nicholas M. Harrison

   Pages 113-124

9. The CRYSTAL code

   • Carla Roetti

   Pages 125-137

10. Description of an LAPW DF Program (WIEN95)

    • Karlheinz Schwarz, Peter Blaha

    Pages 139-153

11. A Pseudopotential Plane Waves Program (PWSCF) and some Case Studies

    • Andrea Dal Corso

    Pages 155-178

12. Total Energy and Related Properties

    • Roberto Dovesi

    Pages 179-207

13. Lattice Dynamics and Thermodynamic Properties

    • Michele Catti

    Pages 209-225

14. Loss of Symmetry in Crystals: Surfaces and Local Defects

    • Cesare Pisani

    Pages 227-244

15. One-Electron Density Matrices and Related Observables

    • Wolf Weyrich

    Pages 245-272

16. Macroscopic Dielectric Polarization: Hartree-Fock Theory

    • Raffaele Resta

    Pages 273-288

17. The Hubbard Models and Superconductivity

    • Mario Rasetti

    Pages 289-319

18. Back Matter

    Pages 321-332

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A number of general-purpose, reasonably accurate and well-tested ab-initio codes for crystals are discussed in this book. The aim is to expand competence of their application in material sciences and solid-state physics. The book addresses particularly readers with a general knowledge in quantum chemistry and intends to give a deeper insight into the special algorithms and computational techniques in ab-initio computer codes for crystals. Three different programs which are available to all interested potential users on request are presented.

• Crystalline Materials
• Festkörperphysik
• Kristalline Stoffe
• Materialwissenschaften
• Quantenmechanik
• Quantum Mechanics
• Solid State
• chemistry
• computational chemistry
• dynamics
• materials science
• mechanics
• solid state physics
• surfaces

• Department of Inorganic, Physical and Materials Chemistry, University of Torino, Torino, Italy

  Cesare Pisani

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