论文标题
第一原则的超绝热理论是不均匀流体的动力学
First-principles superadiabatic theory for the dynamics of inhomogeneous fluids
论文作者
论文摘要
对于经典的多体系统，要受到布朗动力学的影响，我们开发了一种超热动态密度功能理论（DDFT），以描述不均匀的流体。通过明确纳入不均匀的两体相关函数的动力学，我们直接从微观粒子间相互作用中获得了超级灭热力。我们证明了这些非平衡力对于通过在时间依赖性平面电位中对三维硬球的数值实现来准确描述一体密度的准确描述。发现超绝热DDFT中的一体密度的松弛比标准绝热DDFT所预测的宽度慢，并显着改善了与Brownian Dynamics Migics Data的一致性。我们将这种改善的性能归因于在超绝热DDFT中正确处理结构放松的正确处理。我们的方法提供了对动态密度功能理论的潜在结构的基本见解，并使标准方法失败的情况的研究成为可能。
For classical many-body systems subject to Brownian dynamics we develop a superadiabatic dynamical density functional theory (DDFT) for the description of inhomogeneous fluids out-of-equilibrium. By explicitly incorporating the dynamics of the inhomogeneous two-body correlation functions we obtain superadiabatic forces directly from the microscopic interparticle interactions. We demonstrate the importance of these nonequilibrium forces for an accurate description of the one-body density by numerical implementation of our theory for three-dimensional hard-spheres in a time-dependent planar potential. The relaxation of the one-body density in superadiabatic-DDFT is found to be slower than that predicted by standard adiabatic DDFT and significantly improves the agreement with Brownian dynamics simulation data. We attribute this improved performance to the correct treatment of structural relaxation within the superadiabatic-DDFT. Our approach provides fundamental insight into the underlying structure of dynamical density functional theories and makes possible the study of situations for which standard approaches fail.
