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Hybrid Monte Carlo with non-uniform step size

In English

Författare

Summary, in English

The Hybrid Monte Carlo method offers a rigorous and potentially efficient approach to the simulation of dense systems, by combining numerical integration of Newton's equations of motion with a Metropolis accept-or-reject step. The Metropolis step corrects for sampling errors caused by the discretization of the equations of motion. The integration is usually performed using a uniform step size. Here, we present simulations of the Lennard-Jones system showing that the use of smaller time steps in the tails of each integration trajectory can reduce errors in energy. The acceptance rate is 10-15 percentage points higher in these runs, compared to simulations with the same trajectory length and the same number of integration steps but a uniform step size. We observe similar effects for the harmonic oscillator and a coarse-grained peptide model, indicating generality of the approach. (C) 2014 AIP Publishing LLC.

Publiceringsår

2014

Språk

Engelska

Publikation/Tidskrift/Serie

Journal of Chemical Physics

Volym

140

Issue

4

Dokumenttyp

Artikel i tidskrift

Förlag

American Institute of Physics (AIP)

Ämne

  • Other Physics Topics

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 0021-9606