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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.
@article{M2AN_2009__43_4_743_0,
author = {Leimkuhler, Benedict and Reich, Sebastian},
title = {A {Metropolis} adjusted {Nos\'e-Hoover} thermostat},
journal = {ESAIM: Mathematical Modelling and Numerical Analysis },
pages = {743--755},
publisher = {EDP-Sciences},
volume = {43},
number = {4},
year = {2009},
doi = {10.1051/m2an/2009023},
mrnumber = {2542875},
zbl = {1171.82317},
language = {en},
url = {http://geodesic.mathdoc.fr/articles/10.1051/m2an/2009023/}
}
TY - JOUR AU - Leimkuhler, Benedict AU - Reich, Sebastian TI - A Metropolis adjusted Nosé-Hoover thermostat JO - ESAIM: Mathematical Modelling and Numerical Analysis PY - 2009 SP - 743 EP - 755 VL - 43 IS - 4 PB - EDP-Sciences UR - http://geodesic.mathdoc.fr/articles/10.1051/m2an/2009023/ DO - 10.1051/m2an/2009023 LA - en ID - M2AN_2009__43_4_743_0 ER -
%0 Journal Article %A Leimkuhler, Benedict %A Reich, Sebastian %T A Metropolis adjusted Nosé-Hoover thermostat %J ESAIM: Mathematical Modelling and Numerical Analysis %D 2009 %P 743-755 %V 43 %N 4 %I EDP-Sciences %U http://geodesic.mathdoc.fr/articles/10.1051/m2an/2009023/ %R 10.1051/m2an/2009023 %G en %F M2AN_2009__43_4_743_0
Leimkuhler, Benedict; Reich, Sebastian. A Metropolis adjusted Nosé-Hoover thermostat. ESAIM: Mathematical Modelling and Numerical Analysis , Special issue on Numerical ODEs today, Tome 43 (2009) no. 4, pp. 743-755. doi: 10.1051/m2an/2009023
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