Hybrid Monte Carlo with non-uniform step size

Research output: Contribution to journalArticle


title = "Hybrid Monte Carlo with non-uniform step size",
abstract = "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.",
author = "Christian Holzgr{\"a}fe and Arnab Bhattacherjee and Anders Irb{\"a}ck",
year = "2014",
doi = "10.1063/1.4862687",
language = "English",
volume = "140",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "4",