一维布朗硬棒流体的超绝热动力学密度泛函理论
Superadiabatic Dynamical Density Functional Theory for One-Dimensional Brownian Hard-Rod Fluids
- Institute for Applied Physics, University of Tübingen（蒂宾根大学应用物理研究所）
- Institute for Theoretical Physics, University of Tübingen（蒂宾根大学理论物理研究所）
机构由 AI 辅助整理，请以论文原文为准。
AI总结：
本研究采用超绝热动力学密度泛函理论，结合精确自由能泛函与三粒子绝热闭合，准确描述一维硬棒弛豫，并与模拟验证，另评估了需记忆核的功率泛函近似。
AI中文摘要：
我们在一体场层次上，利用超绝热动力学密度泛函理论，研究了一维硬棒系统的弛豫动力学，并将结果与布朗动力学模拟进行了比较。该理论使用精确的平衡态过剩自由能泛函，并通过三粒子层次上的绝热闭合关系，从第一性原理纳入超绝热效应。预测的超绝热响应与模拟数据表现出非常好的一致性，前提是理论与模拟之间的初始态系综差异保持较小。此外，我们评估了一种基于速度梯度展开的近似功率泛函理论，该理论也能给出准确的超绝热响应，但需要从模拟数据中提取记忆核。
英文摘要：
We study the relaxation dynamics of a one-dimensional system of hard rods at the level of one-body fields using superadiabatic dynamical density functional theory, and compare the results with Brownian dynamics simulations. The theory uses the exact equilibrium excess free energy functional and incorporates superadiabatic effects from first principles via an adiabatic closure relation at the three-particle level. The predicted superadiabatic response shows very good agreement with simulation data, provided that initial-state ensemble differences between theory and simulations remain small. Furthermore, we evaluate an approximate power functional theory based on a velocity-gradient expansion, which also yields an accurate superadiabatic response, although requiring a memory kernel extracted from simulation data.
