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
.
It is clear that the optimisation has brought the charge
density along the bond closer to the LDA value than the original ¸.
However, it is still not possible to resolve any error in the LDA charge
density.