Abstract:
A new approach to treating large Z systems by quantum Monte Carlo has been developed.
It naturally leads to notion of the 'valence energy'. Possibilities of the new approach has
been explored by optimizing the wave function for CuH and Cu and computing dissociation
energy and dipole moment of CuH using variational Monte Carlo. The dissociation
energy obtained is about 40% smaller than the experimental value; the method is comparable
with SCF and simple pseudopotential calculations. The dipole moment differs
from the best theoretical estimate by about 50% what is again comparable with other
methods (Complete Active Space SCF and pseudopotential methods).
