Particle conservation in dynamical density functional theory

Heras, Daniel de las; Brader, Joseph M.; Fortini, Andrea; Schmidt, Matthias

doi:10.1088/0953-8984/28/24/244024

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Journal article

Particle conservation in dynamical density functional theory

Heras, Daniel de las Theoretische Physik II, Physikalisches Institut, Universität Bayreuth, Germany
Brader, Joseph M. Department of Physics, University of Fribourg, Switzerland
Fortini, Andrea Theoretische Physik II, Physikalisches Institut, Universität Bayreuth, Germany - Department of Physics, University of Surrey, Guildford, UK
Schmidt, Matthias Theoretische Physik II, Physikalisches Institut, Universität Bayreuth, Germany

26.04.2016

Published in:

Journal of Physics: Condensed Matter. - 2016, vol. 28, no. 24, p. 244024

English We present the exact adiabatic theory for the dynamics of the inhomogeneous density distribution of a classical fluid. Erroneous particle number fluctuations of dynamical density functional theory are absent, both for canonical and grand canonical initial conditions. We obtain the canonical free energy functional, which yields the adiabatic interparticle forces of overdamped Brownian motion. Using an exact and one of the most advanced approximate hard core free energy functionals, we obtain excellent agreement with simulations. The theory applies to finite systems in and out of equilibrium.

Faculty

Faculté des sciences et de médecine

Department

Département de Physique

Language