next up previous
Next: Optimising the Jastrow Up: Results of Optimising Previous: Applying Variance Minimisation

Optimised Charge density

The same 50,000 move VMC calculation that was used to verify the reduction in energy produced when optimising with respect to the coefficients of the was also used to calculate a new charge density for the system. This is shown in the plane of the Ge bond in Figure gif. It is clear that the optimisation has brought the charge density along the bond closer to the LDA value than the original ΒΈ. However, it is still not possible to resolve any error in the LDA charge density.


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