Microscopic reweighting for nonequilibrium steady-state dynamics
Computer simulations generate trajectories at a single, well-defined thermodynamic state point. Statistical reweighting offers the means to reweight static and dynamical properties to different equilibrium state points by means of analytic relations. We extend these ideas to nonequilibrium steady states by relying on a maximum path entropy formalism subject to physical constraints. Stochastic thermodynamics analytically relates the forward and backward probabilities of any pathway through the external nonconservative force, enabling reweighting both in and out of equilibrium. We avoid the combinatorial explosion of microtrajectories by systematically constructing pathways through Markovian transitions. We further identify a quantity that is invariant to dynamical reweighting, analogous to the density of states in equilibrium reweighting.
This work avoids the combinatorial explosion of microtrajectories by systematically constructing pathways through Markovian transitions by relying on a maximum path entropy formalism subject to physical constraints.
@article{Bause_2019,
doi = {10.1103/physreve.100.060103},
url = {https://doi.org/10.1103%2Fphysreve.100.060103},
year = 2019,
month = {dec},
publisher = {American Physical Society ({APS})},
volume = {100},
number = {6},
author = {Marius Bause and Timon Wittenstein and Kurt Kremer and Tristan Bereau},
title = {Microscopic reweighting for nonequilibrium steady-state dynamics},
journal = {Physical Review E}
}