A Metropolis adjusted Nosé-Hoover thermostat

Benedict Leimkuhler; Sebastian Reich

ESAIM: Mathematical Modelling and Numerical Analysis (2009)

  • Volume: 43, Issue: 4, page 743-755
  • ISSN: 0764-583X

Abstract

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We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nosé-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.

How to cite

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Leimkuhler, Benedict, and Reich, Sebastian. "A Metropolis adjusted Nosé-Hoover thermostat." ESAIM: Mathematical Modelling and Numerical Analysis 43.4 (2009): 743-755. <http://eudml.org/doc/250604>.

@article{Leimkuhler2009,
abstract = { We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nosé-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step. },
author = {Leimkuhler, Benedict, Reich, Sebastian},
journal = {ESAIM: Mathematical Modelling and Numerical Analysis},
keywords = {Molecular dynamics; thermostats; hybrid Monte Carlo; canonical ensemble.; molecular dynamics; canonical ensemble},
language = {eng},
month = {7},
number = {4},
pages = {743-755},
publisher = {EDP Sciences},
title = {A Metropolis adjusted Nosé-Hoover thermostat},
url = {http://eudml.org/doc/250604},
volume = {43},
year = {2009},
}

TY - JOUR
AU - Leimkuhler, Benedict
AU - Reich, Sebastian
TI - A Metropolis adjusted Nosé-Hoover thermostat
JO - ESAIM: Mathematical Modelling and Numerical Analysis
DA - 2009/7//
PB - EDP Sciences
VL - 43
IS - 4
SP - 743
EP - 755
AB - We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nosé-Hoover constant temperature formulation and the generalized hybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methods only the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.
LA - eng
KW - Molecular dynamics; thermostats; hybrid Monte Carlo; canonical ensemble.; molecular dynamics; canonical ensemble
UR - http://eudml.org/doc/250604
ER -

References

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