4 resultados para Algorithme de Metropolis-Hastings

em Brock University, Canada


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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.

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In 1874, Merritton, Ont. was incorporated a village with W.W. Waite as the first reeve. On July 1, 1918, the village was incorporated a town. The first mayor was Thomas F. Hastings. In 1961, Merritton, Grantham and Port Dalhousie amalgamated with St. Catharines, despite the opposition of the town councils and citizens.

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A letter from Lyle Vanclief, M.P. Prince Edward- Hastings, to Donald Ziraldo in regards to Bill C222. The Bill would require warning labels on alcoholic beverages in order to encourage moderation. The letter indicates that Mr. Ziraldo has sent a letter to said Vanclief with concern about the Bill. Vanclief responds in this letter by indicating his disapproval for Bill C222.

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Province of Upper Canada Grant (vellum) to Thompson Thair of the Township of Sidney in the County of Hastings. He is granted 200 acres of lot no.28 in the 1st Concession in the Township of Nottawasaga in the County of Simcoe. This was registered June 1836 – Folio no. 262, Oct. 2, 1834.