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6.1 Introduction
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Thesis
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5.10 Conclusions
Contents
6. Finite-size errors in supercell calculations
Subsections
6.1 Introduction
6.2 Finite size errors in many-body calculations
6.3 The Hamiltonian within periodic boundary conditions
6.4 Finite size correction and extrapolation formulae
6.4.1 Previous work
6.5 General approach
6.6 Independent particle finite size effects
6.7 Coulomb finite size effects
6.7.1 Systems of electrons and nuclei
6.8 Tests of the MPC interaction
6.8.1 Application within HF theory
6.8.2 Application within VMC
6.8.3 Application within DMC
6.9 Excitation energies
6.9.1 HF theory of excitation energies
6.9.2 QMC theory of excitation energies
6.9.3 Modified interaction for excitation energies
6.10 Conclusions
©
Paul Kent
