A Metropolis-Adjusted Nosé-Hoover Thermostat

Benedict Leimkuhler; Sebastian Reich

doi:10.1051/m2an/2009023

A Metropolis-Adjusted Nosé-Hoover Thermostat

Benedict Leimkuhler, Sebastian Reich

School of Mathematics

Research output: Contribution to journal › Article › peer-review

Abstract / Description of output

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.

Original language	English
Pages (from-to)	743-755
Journal	ESAIM: Mathematical Modelling and Numerical Analysis
Volume	43
DOIs	https://doi.org/10.1051/m2an/2009023
Publication status	Published - 2009

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10.1051/m2an/2009023

A Metropolis adjusted Nose-Hoover thermostatAccepted author manuscript, 1.72 MB

http://www.esaim-m2an.org/action/displayAbstract?fromPage=online&aid=8194573

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title = "A Metropolis-Adjusted Nos{\'e}-Hoover Thermostat",

abstract = "We present a Monte Carlo technique for sampling from the canonical distribution in molecular dynamics. The method is built upon the Nos{\'e}-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.",

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AU - Reich, Sebastian

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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.

U2 - 10.1051/m2an/2009023

DO - 10.1051/m2an/2009023

M3 - Article

SN - 0764-583X

VL - 43

SP - 743

EP - 755

JO - ESAIM: Mathematical Modelling and Numerical Analysis

JF - ESAIM: Mathematical Modelling and Numerical Analysis

ER -

A Metropolis-Adjusted Nosé-Hoover Thermostat

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