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dc.contributor.authorOspadov, Egor
dc.date.accessioned2012-09-18T13:27:01Z
dc.date.available2012-09-18T13:27:01Z
dc.date.issued2012-09-18
dc.identifier.urihttp://hdl.handle.net/10464/4099
dc.description.abstractThis work investigates mathematical details and computational aspects of Metropolis-Hastings reptation quantum Monte Carlo and its variants, in addition to the Bounce method and its variants. The issues that concern us include the sensitivity of these algorithms' target densities to the position of the trial electron density along the reptile, time-reversal symmetry of the propagators, and the length of the reptile. We calculate the ground-state energy and one-electron properties of LiH at its equilibrium geometry for all these algorithms. The importance sampling is performed with a single-determinant large Slater-type orbitals (STO) basis set. The computer codes were written to exploit the efficiencies engineered into modern, high-performance computing software. Using the Bounce method in the calculation of non-energy-related properties, those represented by operators that do not commute with the Hamiltonian, is a novel work. We found that the unmodified Bounce gives good ground state energy and very good one-electron properties. We attribute this to its favourable time-reversal symmetry in its target density's Green's functions. Breaking this symmetry gives poorer results. Use of a short reptile in the Bounce method does not alter the quality of the results. This suggests that in future applications one can use a shorter reptile to cut down the computational time dramatically.en_US
dc.language.isoengen_US
dc.publisherBrock Universityen_US
dc.subjectreptation quantum Monte Carloen_US
dc.subjectRQMCen_US
dc.subjectBounceen_US
dc.subjectLiHen_US
dc.subjectone-electron propertiesen_US
dc.titleApplication of Reptation Quantum Monte Carlo and Related Methods to LiHen_US
dc.typeElectronic Thesis or Dissertationen_US
dc.degree.nameM.Sc. Physicsen_US
dc.degree.levelMastersen_US
dc.contributor.departmentDepartment of Physicsen_US
dc.degree.disciplineFaculty of Mathematics and Scienceen_US
dc.embargo.termsNoneen_US


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