Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates.

Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates. Research Abstract Details 

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Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates. Abstract Text:

Several importance sampling strategies are developed and tested for stereographic projection diffusion Monte Carlo in manifolds. We test a family of one parameter trial wavefunctions for variational Monte Carlo in stereographically projected manifolds which can be used to produce importance sampling. We use the double well potential in one dimensional Euclidean space to study systematically sampling issues for diffusion Monte Carlo. We find that diffusion Monte Carlo with importance sampling in manifolds is orders of magnitude more efficient compared to unguided diffusion Monte Carlo. Additionally, diffusion Monte Carlo with importance sampling in manifolds can overcome problems with nonconfining potentials and can suppress quasiergodicity effectively. We obtain the ground state energy and the wavefunction for the Stokmayer trimer.

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Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates. Journal Published:

PUBLICATION TYPE: Journal Article

Journal: The Journal of chemical physics

VOLUME: 128

Page Numbers: 164102

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ISSN: 0021-9606

DAY: 28

MONTH: Apr

YEAR: 2008

Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates. Information

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LANGUAGE: eng

NlmUniqueID: 375360

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Grant and Affiliation Information for Importance sampling for quantum Monte Carlo in manifolds: Addressing the time scale problem in simulations of molecular aggregates.

AFFILIATION: Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038, USASchool of Chemistry, Cardiff University, Cardiff CF10 3AT, United Kingdom.

Country: United States

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MEDLINETA: J Chem Phys

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