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Contents
List of Figures
2.1.
Errors in Si (110) LDA exchange and correlation energy densities
3.1.
Evolution of walkers in the DMC method
4.1.
Example atom-centred Jastrow factor
4.2.
Supercell approximation
4.3.
Ewald summation
4.4.
Reblocking of DMC energies
4.5.
Example DMC run: energies and walker population
5.1.
Weighted and unweighted mean energies and standard deviations.
5.2.
Distribution of weights.
5.3.
Distribution of local energies.
5.4.
Effect of limiting outlying energies.
5.5.
Limitation of weights.
5.6.
Effect of fixed reference energies
5.7.
Comparison of variance-like objective functions
6.1.
Convergence of
-point LDA and HF ground state energies
6.2.
Convergence of
-point LDA and HF ground state energies
6.3.
Convergence of VMC ground state energies
6.4.
Convergence of DMC ground state energies
6.5.
Convergence of HF excitation energies
6.6.
Convergence of VMC excitation energies
7.1.
Diagonal elements of density matrix (occupation numbers).
7.2.
Real-space VMC one-body density matrix
7.3.
Calculated silicon band structure
8.1.
fullerene
8.2.
Carbon cluster mass spectra
8.3.
isomers
8.4.
isomers
8.5.
isomers
8.6.
isomers
8.7.
DMC and DFT energies
8.8.
DMC and DFT energies
8.9.
DMC and DFT energies
8.10.
Ring and fullerene DMC binding energies
©
Paul Kent