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hybrid monte carlo

ESAIM: Mathematical Modelling and Numerical Analysis (1)

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A Metropolis adjusted Nosé-Hoover thermostat
Benedict Leimkuhler, Sebastian Reich
Journal:

ESAIM: Mathematical Modelling and Numerical Analysis / Volume 43 / Issue 4 / July 2009

Published online by Cambridge University Press:

08 July 2009, pp. 743-755

Print publication:

July 2009
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We present a Monte Carlo technique for sampling from thecanonical distribution in molecular dynamics. The method is built uponthe Nosé-Hoover constant temperature formulation and the generalizedhybrid Monte Carlo method. In contrast to standard hybrid Monte Carlo methodsonly the thermostat degree of freedom is stochastically resampled during a Monte Carlo step.