A Metropolis-Adjusted Nosé-Hoover Thermostat

Benedict Leimkuhler, Sebastian Reich

Research output: Contribution to journalArticlepeer-review

Abstract

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 languageEnglish
Pages (from-to)743-755
JournalESAIM: Mathematical Modelling and Numerical Analysis
Volume43
DOIs
Publication statusPublished - 2009

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