Next Article in Journal
A New Definition of t-Entropy for Transfer Operators
Next Article in Special Issue
Variational Characterization of Free Energy: Theory and Algorithms
Previous Article in Journal
Entropy Analysis of Short-Term Heartbeat Interval Time Series during Regular Walking
Previous Article in Special Issue
Symmetries and Geometrical Properties of Dynamical Fluctuations in Molecular Dynamics
Open AccessFeature PaperArticle

Transport Coefficients from Large Deviation Functions

by 1 and 1,2,3,*
Department of Chemistry, University of California, Berkeley, CA 94609, USA
Kavli Energy NanoScience Institute, Berkeley, CA 94609, USA
Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94609, USA
Author to whom correspondence should be addressed.
Entropy 2017, 19(11), 571;
Received: 16 September 2017 / Revised: 18 October 2017 / Accepted: 19 October 2017 / Published: 25 October 2017
(This article belongs to the Special Issue Understanding Molecular Dynamics via Stochastic Processes)
We describe a method for computing transport coefficients from the direct evaluation of large deviation functions. This method is general, relying on only equilibrium fluctuations, and is statistically efficient, employing trajectory based importance sampling. Equilibrium fluctuations of molecular currents are characterized by their large deviation functions, which are scaled cumulant generating functions analogous to the free energies. A diffusion Monte Carlo algorithm is used to evaluate the large deviation functions, from which arbitrary transport coefficients are derivable. We find significant statistical improvement over traditional Green–Kubo based calculations. The systematic and statistical errors of this method are analyzed in the context of specific transport coefficient calculations, including the shear viscosity, interfacial friction coefficient, and thermal conductivity. View Full-Text
Keywords: transport coefficients; diffusion Monte Carlo; large deviation function; molecular dynamics transport coefficients; diffusion Monte Carlo; large deviation function; molecular dynamics
Show Figures

Figure 1

MDPI and ACS Style

Gao, C.Y.; Limmer, D.T. Transport Coefficients from Large Deviation Functions. Entropy 2017, 19, 571.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map

Back to TopTop