Another significant advantage of the optimisation procedure of Eq.() is that new functions such as can be tested without actually having to implement them into the mainstream solid VMC code. All one has to be able to do is calculate and for each configuration. The optimisation of Eq.() can then be performed to see if the proposed new function produces an improvement in the quality of , i.e. a reduction in the energy and variance of the energy. To calculate the new value for with included, the Jastrow factor in Eq.() is written as

where the sum over pairs of electrons is performed by storing lists of
which electrons are within *L* of each ion. The intention was to then
update these lists whenever an electron was moved in the VMC calculation.

To calculate the new value of the kinetic energy with included in the wavefunction, the gradient and Laplacian of the new also need to be calculated. This was done in a similar way to Eq.(), by summing the contributions to the gradient and Laplacian of from each ion in the solid.

Tue Nov 19 17:11:34 GMT 1996