In section results are presented for VMC calculations performed using both the Ewald interaction and the new interaction. To provide the fairest possible comparison of the two interactions, the trial wavefunctions for each calculation were optimised, using the variance minimisation technique described in chapter , with respect to the Hamiltonian to be used in the subsequent VMC calculation. This enables both calculations to be performed using the optimal values of the variational parameters in the wavefunction for the given Hamiltonian. The standard expression for the intrinsic variance

was used. The form of was chosen to match the form to be used in the VMC calculation. For the calculations using the Ewald interaction, was chosen to be

For the calculations using the new electron-electron interaction, was chosen to be

In both cases, the electron configurations are still fixed throughout the optimisation process. Therefore the total electron-electron energy for each configuration is still just calculated once and stored throughout the optimisation procedure.

Tue Nov 19 17:11:34 GMT 1996