A Metropolis adjusted Nosé-Hoover thermostat
ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique, Volume 43 (2009) no. 4, p. 743-755

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.

DOI : https://doi.org/10.1051/m2an/2009023
Classification:  65C05,  65C20,  65C60,  82B80,  60H30
Keywords: molecular dynamics, thermostats, hybrid Monte Carlo, canonical ensemble
@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 - Mod\'elisation Math\'ematique et Analyse Num\'erique},
     publisher = {EDP-Sciences},
     volume = {43},
     number = {4},
     year = {2009},
     pages = {743-755},
     doi = {10.1051/m2an/2009023},
     zbl = {1171.82317},
     mrnumber = {2542875},
     language = {en},
     url = {http://www.numdam.org/item/M2AN_2009__43_4_743_0}
}
Leimkuhler, Benedict; Reich, Sebastian. A Metropolis adjusted Nosé-Hoover thermostat. ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique, Volume 43 (2009) no. 4, pp. 743-755. doi : 10.1051/m2an/2009023. http://www.numdam.org/item/M2AN_2009__43_4_743_0/

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