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 systems at equilibrium. As with equilibrium free
energies, evaluating large deviation functions numerically for all but the
simplest systems is difficult, because by construction they depend on
exponentially rare events. In this first paper of a series, we evaluate
different trajectory-based sampling methods capable of computing large
deviation functions of time integrated observables within nonequilibrium steady
states. We illustrate some convergence criteria and best practices using a
number of different models, including a biased Brownian walker, a driven
lattice gas, and a model of self-assembly. We show how two popular methods for
sampling trajectory ensembles, transition path sampling and diffusion Monte
Carlo, suffer from exponentially diverging correlations in trajectory space as
a function of the bias parameter when estimating large deviation functions.
Improving the efficiencies of these algorithms requires introducing guiding
functions for the trajectories.Comment: Published in JC
