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Optimising the Jastrow Factor

It is clear from section gif that the optimisation procedure (gif) produces a trial wavefunction, , that has a VMC energy significantly closer to the DMC energy. However, there is still room for improvement (about 0.42 eV per atom). It was therefore decided to attempt to optimise another part of the wavefunction (gif) to see if the VMC energy could be reduced still further. The most obvious candidate for further optimisation was the Jastrow function as this also has a form in which optimisation of a set of parameters can be performed.




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