- 2.1. Indistinguishable particles in quantum mechanics.
- 3.1. Supercell approximation.
- 3.2. Pseudopotential approximation.
- 4.1. Purifying transformation.
- 5.1. Test of analytic kinetic energy matrix elements.
- 5.2. Green's function method for non-local pseudopotential.
- 5.3. Kleinman-Bylander method for non-local pseudopotential.
- 6.1. Kohn's penalty functional.
- 6.2. Schematic illustration of Kohn's variational principle.
- 6.3. Failure of quadratic interpolation for Kohn's penalty functional.
- 6.4. Convergence properties of Kohn's penalty functional.
- 6.5. One possible choice of analytic penalty functional.
- 6.6. Schematic illustration of the analytic penalty functional.
- 6.7. Variation of the occupation number errors with .
- 6.8. Total energy, total functional and corrected energy versus .
- 6.9. Two further examples of analytic penalty functionals.
- 7.1. Rate of convergence for different numbers of inner cycles.
- 7.2. Performance of the conjugate gradients algorithm.
- 9.1. Convergence of total energy with respect to support region radius.
- 9.2. Convergence of total energy with respect to density-kernel cut-off.
- 9.3. Electronic density in the (110) plane.
- 9.4. Diamond structure of silicon, highlighting a {110} plane.
- 9.5. CASTEP electronic density.
- 9.6. Electronic density difference.
- 9.7. Energy-volume curve for silicon.
- 9.8. Variation of computational effort with system-size.
- B.1. Steepest descents method.
- B.2. Conjugate gradients method.

Peter Haynes