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4.1 Introduction
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Thesis
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3.5 Summary
Contents
4. Implementation
Subsections
4.1 Introduction
4.2 History and background
4.3 Wavefunctions
4.3.1 Form of trial wavefunction
4.3.2 Form of Jastrow factor
4.3.2.1 Mitás' approach
4.3.2.2 Williamson's approach
4.3.2.3 Atom centred approach
4.4 Algorithms and practicalities
4.4.1 Calculation and update of the Slater determinants
4.4.2 Evaluation of the local energy
4.4.3 Calculation of the kinetic energy
4.4.4 Calculation of the potential energy
4.4.5 Parallelisation of VMC
4.4.6 Parallelisation of DMC
4.5 Pseudopotentials
4.5.1 Non-local pseudopotentials
4.5.1.1 Evaluation of the non-local energy
4.5.1.2 The locality approximation
4.5.2 Core polarisation potentials
4.6 Supercell calculations
4.6.1 Long-range interactions
4.7 Wavefunction optimisation
4.7.1 Linearity of the Jastrow factor
4.7.2 The non-local energy during wavefunction optimisation
4.8 Statistics
4.8.1 VMC applications
4.8.2 DMC applications
4.8.3 Systematic errors
4.9 Summary
©
Paul Kent
