xmlui.dri2xhtml.METS-1.0.item-contributor-funder:
Ministerio de Ciencia, Innovación y Universidades (España)
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This work was supported in part by a Catalyst Grant to N. B-R. from the Provost’s Fund for Research at Rutgers University–Camden under project no. 205536, and also in part by the NSF Research Network in Mathematical Sciences: ‘Kinetic description of emerging challenges in multiscale problems of natural sciences’ (PI, Eitan Tadmor; NSF grant no. 11-07444). J.M.S. has been supported by project MTM2016-77660-P(AEI/FEDER, UE) funded by MINECO (Spain).
This paper surveys in detail the relations between numerical integration and the Hamiltonian (or hybrid) Monte Carlo method (HMC). Since the computational cost of HMC mainly lies in the numerical integrations, these should be performed as efficiently as possibThis paper surveys in detail the relations between numerical integration and the Hamiltonian (or hybrid) Monte Carlo method (HMC). Since the computational cost of HMC mainly lies in the numerical integrations, these should be performed as efficiently as possible. However, HMC requires methods that have the geometric properties of being volume-preserving and reversible, and this limits the number of integrators that may be used. On the other hand, these geometric properties have important quantitative implications for the integration error, which in turn have an impact on the acceptance rate of the proposal. While at present the velocity Verlet algorithm is the method of choice for good reasons, we argue that Verlet can be improved upon. We also discuss in detail the behaviour of HMC as the dimensionality of the target distribution increases.[+][-]