论文标题
基于力的经典密度功能理论的比较研究
Comparative study of force-based classical density functional theory
论文作者
论文摘要
我们重新检查了基于力(力-DFT)的最近提出的密度功能理论框架获得的结果[TSCHOPP等人,Phys。 Rev. E 106,014115(2022)]。我们将硬球体流体的不均匀密度曲线与标准密度功能理论和计算机模拟的结果进行比较。测试情况包括在平面硬壁上吸附的平衡硬球体,以及在切换谐波电位中硬球的动态松弛。与大规范蒙特卡洛模拟曲线的比较表明,单独的平衡力-DFT不会在用标准Rosenfeld功能获得的结果上改善。相似的行为也适用于放松动力学,我们将以事件驱动的布朗动态数据作为基准。基于标准和力-DFT结果的适当线性组合,我们研究了一种简单的混合方案,该方案在平衡和动力学情况下纠正了这些缺陷。我们明确证明,尽管混合方法基于原始的Rosenfeld基本措施功能,但其性能与更先进的白熊理论相当。
We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to results from both standard density functional theory and from computer simulations. Test situations include the equilibrium hard sphere fluid adsorbed against a planar hard wall and the dynamical relaxation of hard spheres in a switched harmonic potential. The comparison to grand canonical Monte Carlo simulation profiles shows that equilibrium force-DFT alone does not improve upon results obtained with the standard Rosenfeld functional. Similar behavior holds for the relaxation dynamics, where we use our event-driven Brownian dynamics data as benchmark. Based on an appropriate linear combination of standard and force-DFT results, we investigate a simple hybrid scheme which rectifies these deficiencies in both the equilibrium and the dynamical case. We explicitly demonstrate that although the hybrid method is based on the original Rosenfeld fundamental measure functional, its performance is comparable to that of the more advanced White Bear theory.