no. 4
A Metropolis adjusted Nosé-Hoover thermostat
ESAIM: Modélisation mathématique et analyse numérique, Special issue on Numerical ODEs today, Tome 43 (2009) no. 4, pp. 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 : 10.1051/m2an/2009023
Classification : 65C05, 65C20, 65C60, 82B80, 60H30
Keywords: molecular dynamics, thermostats, hybrid Monte Carlo, canonical ensemble 
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Leimkuhler, Benedict; Reich, Sebastian. A Metropolis adjusted Nosé-Hoover thermostat. ESAIM: Modélisation mathématique et analyse numérique, Special issue on Numerical ODEs today, Tome 43 (2009) no. 4, pp. 743-755. doi: 10.1051/m2an/2009023

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