Abstract
The algorithm of the diffusion quantum Monte Carlo simulation method and some of its applications are presented. The emphasis is on the actual calculations of electronic structures of small systems, including a hydrogen molecule confined in a spheroidal box and the ionic hydrogen clusters H+2n+1 with n=1,2,3,4. The Monte Carlo calculations on the molecular energies and structures of these systems reported here are the best theoretical calculations to date. Equilibrium geometric structures of some clusters are searched through optimizing their molecular energies and good agreement is found with the previous configuration interaction calculations. The electronic structures of the H+ 2n+1 clusters are analyzed based on the bonding formation in the systems. Estimate on the dissociation energy of each cluster is made and compared with the available experimental measurements.
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