{"id":{"repo_id":"brock","oai_identifier":"oai:brocku.scholaris.ca:10464/2222"},"canonical_url":"https://search.dev.ndltd.org/etd/brock/oai:brocku.scholaris.ca:10464/2222","repository":{"repo_id":"brock","name":"Brock University","base_url":"https://brocku.scholaris.ca/server/oai/request"},"display":{"title":"Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling","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).","abstract_html":"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).","abstract_has_math":false,"creators":["Dobos, Andrej."],"institution":"Brock University","degree_name":"M.Sc. Physics","degree_level":"Masters","degree_discipline":"Faculty of Mathematics and Science","degree_department":"Department of Physics","school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1994,"date_issued":"1994-07-09T18:54:45Z","date_published":"1994-07-09T18:54:45Z","updated_at":"2026-07-24T01:23:07Z","subjects":["Dissociation.","Monte Carlo method.","Copper compounds."],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10464/2222","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.department","label":"Department","values":["Department of Physics"]},{"key":"dc:creator","label":"Author","values":["Dobos, Andrej."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2009-07-09T18:54:45Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2009-07-09T18:54:45Z"]},{"key":"dc:date.issued","label":"Date","values":["1994-07-09T18:54:45Z"]},{"key":"dc:type","label":"Dc Type","values":["Electronic Thesis or Dissertation"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Faculty of Mathematics and Science"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.Sc. 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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)."]},{"key":"dc:title","label":"Title","values":["Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling"]}]}],"canonical_facts":{"dc:contributor.department":["Department of Physics"],"dc:creator":["Dobos, Andrej."],"dc:date.accessioned":["2009-07-09T18:54:45Z"],"dc:date.available":["2009-07-09T18:54:45Z"],"dc:date.issued":["1994-07-09T18:54:45Z"],"dc:description.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)."],"dc:identifier.uri":["http://hdl.handle.net/10464/2222"],"dc:language.iso":["eng"],"dc:subject":["Dissociation.","Monte Carlo method.","Copper compounds."],"dc:title":["Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling"],"dc:type":["Electronic Thesis or Dissertation"],"thesis:degree_discipline":["Faculty of Mathematics and Science"],"thesis:degree_level":["Masters"],"thesis:degree_name":["M.Sc. Physics"],"thesis:institution_name":["Brock University"]},"updated_at":"2026-07-24T01:23:07Z"}