Tuning the hybrid Monte Carlo algorithm using molecular dynamics forces' variances

Andrea Bussone, Michele Della Morte, Vincent Drach, Claudio Pica

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Abstract

Within the HMC algorithm, we discuss how, by using the shadow Hamiltonian and the Poisson brackets, one can achieve a simple factorization in the dependence of the Hamiltonian violations upon either the algorithmic parameters or the parameters specifying the integrator. We consider the simplest case of a second order (nested) Omelyan integrator and one level of Hasenbusch splitting of the determinant for the simulations of a QCD-like theory (with gauge group SU(2)). Given the specific choice of the integrator, the Poisson brackets reduce to the variances of the molecular dynamics forces. We show how the factorization can be used to optimize in a very economical and simple way both the algorithmic and the integrator parameters with good accuracy.

OriginalsprogEngelsk
TidsskriftComputer Physics Communications
Vol/bind234
Udgave nummerjanuar
Sider (fra-til)179-187
ISSN0010-4655
DOI
StatusUdgivet - jan. 2018

Bibliografisk note

Available online 23 July 2018

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