Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Hybrid Monte Carlo with non-uniform step size

Holzgräfe, Christian LU ; Bhattacherjee, Arnab LU and Irbäck, Anders LU orcid (2014) In Journal of Chemical Physics 140(4).
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... (More)
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. (Less)
Please use this url to cite or link to this publication:
author
; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
140
issue
4
article number
044105
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000331211700013
  • pmid:25669503
  • scopus:84902137001
  • pmid:25669503
ISSN
0021-9606
DOI
10.1063/1.4862687
language
English
LU publication?
yes
id
36e799ad-ffec-4ebd-b87f-9f572bbaf5ed (old id 4376516)
date added to LUP
2016-04-01 10:09:39
date last changed
2022-01-25 20:19:55
@article{36e799ad-ffec-4ebd-b87f-9f572bbaf5ed,
  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       = {{Holzgräfe, Christian and Bhattacherjee, Arnab and Irbäck, Anders}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  number       = {{4}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{Journal of Chemical Physics}},
  title        = {{Hybrid Monte Carlo with non-uniform step size}},
  url          = {{http://dx.doi.org/10.1063/1.4862687}},
  doi          = {{10.1063/1.4862687}},
  volume       = {{140}},
  year         = {{2014}},
}