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Transport Coefficients from Large Deviation Functions
Chloe Ya Gao, David T. Limmer
We describe a method for computing transport coefficients from the direct evaluation of large deviation function. This method is general, relying on only equilibrium fluctuations,…
Exact fluctuations of nonequilibrium steady states from approximate auxiliary dynamics
Ushnish Ray, Garnet Kin-Lic Chan, David T. Limmer
We describe a framework to significantly reduce the computational effort to evaluate large deviation functions of time integrated observables within nonequilibrium steady states. W…
Importance sampling large deviations in nonequilibrium steady states. I
Ushnish Ray, Garnet Kin-Lic Chan, David T. Limmer
Large deviation functions contain information on the stability and response of systems driven into nonequilibrium steady states, and in such a way are similar to free energies for…
Microscopic dynamics of charge separation at the aqueous electrochemical interface
John A. Kattirtzi, David T. Limmer, Adam P. Willard
We have used molecular simulation and methods of importance sampling to study the thermodynamics and kinetics of ionic charge separation at a liquid water-metal interface. We have…