Faculté des sciences

Power functional theory for Brownian dynamics

Schmidt, Matthias ; Brader, Joseph M.

In: The Journal of Chemical Physics, 2013, vol. 138, no. 21, p. 214101

Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical many-body systems subject to Brownian dynamics. Our approach is based upon a dynamical functional consisting of reversible free energy changes and irreversible... Plus

Ajouter à la liste personnelle
    Summary
    Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical many-body systems subject to Brownian dynamics. Our approach is based upon a dynamical functional consisting of reversible free energy changes and irreversible power dissipation. Minimization of this “free power” functional with respect to the microscopic one-body current yields a closed equation of motion. In the equilibrium limit the theory recovers the standard variational principle of DFT. The adiabatic dynamical density functional theory is obtained when approximating the power dissipation functional by that of an ideal gas. Approximations to the excess (over ideal) power dissipation yield numerically tractable equations of motion beyond the adiabatic approximation, opening the door to the systematic study of systems far from equilibrium.