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On the efficiency of path sampling methods for the calculation of free energies from non-equilibrium simulations

Wolfgang Lechner and Christoph Dellago

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According to the Jarzynski theorem, equilibrium free energy differences can be calculated from the statistics of work carried out during non-equilibrium transformations. Although exact, this approach can be plagued with large statistical errors, particularly for systems driven strongly away from equilibrium. Recently, several approaches have been suggested for reducing these errors. In this paper we study the efficiency of these methods using two models for which analytical solutions exist.


Keywords

exact results

driven diffusive systems (theory)

PACS

05.70.Ce Thermodynamic functions and equations of state

05.10.-a Computational methods in statistical physics and nonlinear dynamics

05.70.Ln Nonequilibrium and irreversible thermodynamics

MSC

82C35 Irreversible thermodynamics, including Onsager-Machlup theory

Subjects

Computational physics

Statistical physics and nonlinear systems

Dates

Issue 04 (April 2007)

Received 22 February 2007, accepted for publication 5 March 2007

Published 2 April 2007



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