Hybrid Monte Carlo with non-uniform step size
Holzgräfe, Christian LU ; Bhattacherjee, Arnab LU and Irbäck, Anders LU
(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:
https://lup.lub.lu.se/record/4376516
- author
- Holzgräfe, Christian
LU
; Bhattacherjee, Arnab
LU
and Irbäck, Anders
LU
- organization
- publishing date
- 2014
- 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
- 2024-01-06 09:15:26
@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}},
}