Importance sampling for quantum Monte Carlo in manifolds: addressing the time scale problem in simulations of molecular aggregates.
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.
Luan
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Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038, USA.
Curotto
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Mella
Massimo
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