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Application of Reptation Quantum Monte Carlo and Related Methods to LiH

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Show simple item record Ospadov, Egor 2012-09-18T13:27:01Z 2012-09-18T13:27:01Z 2012-09-18
dc.description.abstract This 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.iso eng en_US
dc.publisher Brock University en_US
dc.subject reptation quantum Monte Carlo en_US
dc.subject RQMC en_US
dc.subject Bounce en_US
dc.subject LiH en_US
dc.subject one-electron properties en_US
dc.title Application of Reptation Quantum Monte Carlo and Related Methods to LiH en_US
dc.type Electronic Thesis or Dissertation en_US M.Sc. Physics en_US Masters en_US
dc.contributor.department Department of Physics en_US Faculty of Mathematics and Science en_US
dc.embargo.terms None en_US

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