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Optimising the Trial Wavefunction

  This section describes the work carried out by the author in the field of optimising trial wavefunctions for use in Variational Quantum Monte Carlo (VMC) and Diffusion Quantum Monte Carlo (DMC) calculations. The motivation for optimising trial wavefunctions is introduced in the light of recent results for the ground state energy of solid germanium in the diamond structure using VMC and DMC. The techniques used to perform the optimisation and the choice of functions to optimise are described in a similar order to that in which the work was originally performed. Results are given at the end of each stage of the optimisation as they had a major influence on the future direction of the project. Finally, some suggestions for the continuation and application of the work are given.



Andrew Williamson
Mon May 22 14:48:37 BST 1995