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- There is still some scope for further investigation into the
optimisation procedure. As well as the three different schemes
mentioned in section
for minimising the variance, it has
also been suggested [11] that a lower energy could be obtained
by minimising a combination of the variance and the energy. This is
currently being examined with the germanium atom to see if it
produces significantly better results.
- There is still the possibility of optimising the Slater determinant
part of the trial wavefunction,
. The overall scaling of these
determinants is governed by the function, but there still remains the
possibility of optimising the individual one-electron orbitals.
- Optimising the Slater determinants offers the possibility of
adjusting the nodes in the trial wavefunction,
. As the fixed node
approximation is one of the most likely candidates for the
residual variance experienced during the optimisation of both the
Jastrow and Chi terms in
, releasing the nodes may also enable the
variance to be significantly reduced.
Andrew Williamson
Mon May 22 14:48:37 BST 1995