Variational time reversal for free energy estimation in nonequilibrium steady states

Kavli Affiliate: David T. Limmer

| First 5 Authors: Jorge L. Rosa-RaĆ­ces, David T. Limmer, , ,

| Summary:

Studying the structure of systems in nonequilibrium steady states
necessitates tools that quantify population shifts and associated deformations
of equilibrium free energy landscapes under persistent currents. Within the
framework of stochastic thermodynamics, we establish a variant of the
Kawasaki-Crooks equality that relates nonequilibrium free energy corrections in
overdamped Langevin systems to heat dissipation statistics along time-reversed
relaxation trajectories computable with molecular simulation. Using stochastic
control theory, we arrive at a general variational approach to evaluate the
Kawasaki-Crooks equality, and use it to estimate distribution functions of
order parameters in specific models of driven and active matter, attaining
substantial improvement in accuracy over simple perturbative methods.

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