Nonequilibrium Umbrella Sampling and the Functional Crooks Fluctuation Theorem

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Williams, Stephen R.
Evans, Denis J.
Bernhardt, Debra
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2011
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Abstract

We review the theoretical underpinning of nonequilibrium umbrella sampling. We provide its historical context and show how it relates to other important results in nonequilibrium statistical mechanics. Its relationships to the generalised Yamada-Kawasaki distribution function is explored. A new functional version of the Crooks Fluctuation Theorem is also presented.

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Journal of Statistical Physics

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145

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4

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Mathematical sciences

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Thermodynamics and statistical physics

Condensed matter modelling and density functional theory

Transport properties and non-equilibrium processes

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