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dc.contributor.authorGordon, Heather Louise.en_US
dc.date.accessioned2009-07-09T18:42:25Z
dc.date.available2009-07-09T18:42:25Z
dc.date.issued1983-07-09T18:42:25Z
dc.identifier.urihttp://hdl.handle.net/10464/2020
dc.description.abstractIn Part I, theoretical derivations for Variational Monte Carlo calculations are compared with results from a numerical calculation of He; both indicate that minimization of the ratio estimate of Evar , denoted EMC ' provides different optimal variational parameters than does minimization of the variance of E MC • Similar derivations for Diffusion Monte Carlo calculations provide a theoretical justification for empirical observations made by other workers. In Part II, Importance sampling in prolate spheroidal coordinates allows Monte Carlo calculations to be made of E for the vdW molecule var He2' using a simplifying partitioning of the Hamiltonian and both an HF-SCF and an explicitly correlated wavefunction. Improvements are suggested which would permit the extension of the computational precision to the point where an estimate of the interaction energy could be made~en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectQuantum chemistry.en_US
dc.subjectMonte Carlo method.en_US
dc.titleQuantum Monte Carlo : some theoretical and numerical studiesen_US
dc.typeElectronic Thesis or Dissertationen
dc.degree.nameM.Sc. Chemistryen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Chemistryen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US
refterms.dateFOA2021-07-16T10:59:45Z


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