Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling

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).

Name thesis:degree_name

M.Sc. Physics

Level thesis:degree_level

Masters

Discipline thesis:degree_discipline

Faculty of Mathematics and Science

Department dc:contributor.department

Department of Physics

Grantor

Brock University

Year dc:date.issued

1994

Author dc:creator

• Dobos, Andrej.

• Dissociation.
• Monte Carlo method.
• Copper compounds.

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/10464/2222

OAI identifier oai:identifier

oai:brocku.scholaris.ca:10464/2222