Some Remarks on Preconditioning Molecular Dynamics
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Abstract: We consider a Preconditioned Overdamped Langevin algorithm that does not alter the invariant distribution (up to controllable discretisation errors) and ask whether preconditioning improves the standard model in terms of reducing the asymptotic variance and of accelerating convergence to equilibrium. We present a detailed study of the dependence of the asymptotic variance on preconditioning in some elementary toy models related to molecular simulation. Our theoretical results are supported by numerical simulations.
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Cited in
(8)- Statistical Finite Elements via Langevin Dynamics
- On the Generalized Langevin Equation for Simulated Annealing
- Using perturbed underdamped Langevin dynamics to efficiently sample from probability distributions
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