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7.1 Introduction
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Thesis
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6.10 Conclusions
Contents
7. The one-body density matrix and excitation energies of silicon
Subsections
7.1 Introduction
7.1.1 Orbital optimisation
7.1.2 Excited states
7.2 Silicon
7.2.1 The supercell
7.2.2 The trial wavefunction
7.2.3 VMC and DMC calculations
7.3 The density matrix and natural orbitals
7.3.1 Symmetry and efficiency considerations
7.3.2 Density matrix results
7.3.3 Natural orbital results
7.3.4 Relation to Compton profiles
7.4 Tests of orbitals
7.4.1 LDA and natural orbitals compared
7.4.2 LDA and HF orbitals compared
7.5 The Extended Koopmans' theorem
7.5.1 Valence band energies
7.5.2 Conduction band energies
7.5.3 VMC formulation of the EKT
7.5.4 Results
7.5.4.1 Full EKT
7.5.5 Approximations to the EKT
7.6 Conclusions
©
Paul Kent
