de Las Heras Daniel, Brader Joseph M, Fortini Andrea, Schmidt Matthias
Theoretische Physik II, Physikalisches Institut, Universität Bayreuth, D-95440 Bayreuth, Germany.
J Phys Condens Matter. 2016 Jun 22;28(24):244024. doi: 10.1088/0953-8984/28/24/244024. Epub 2016 Apr 26.
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.
我们提出了关于经典流体非均匀密度分布动力学的精确绝热理论。对于正则系综和巨正则系综的初始条件,动力学密度泛函理论中错误的粒子数涨落均不存在。我们得到了正则自由能泛函,它给出了过阻尼布朗运动的绝热粒子间力。使用一个精确且最先进的近似硬核自由能泛函之一,我们与模拟结果取得了极好的一致性。该理论适用于处于平衡态和非平衡态的有限系统。