Title: Superadiabatic forces in the dynamics of the one-dimensional Gaussian core model Show Chinese title

Title: 一维高斯核模型动力学中的超绝热力

Abstract: Using Brownian dynamics computer simulations we investigate the dynamics of the one-body density and one-body current in a one-dimensional system of particles that interact with a repulsive Gaussian pair potential. We systematically split the internal force distribution into an adiabatic part, which originates from the equilibrium free energy, and a superadiabatic contribution, which is neglected in dynamical density functional theory. We find a strong dependence of the magnitude and phase of the superadiabatic force distribution on the initial state of the system. While the magnitude of the superadiabatic force is small if the system evolves from an equilibrium state inside of a parabolic external potential, it is large for particles with equidistant initial separations at high temperature. We analyze these findings in the light of the known mean-field behavior of Gaussian core particles and discuss a multi-occupancy mechanism which generates superadiabatic forces that are out of phase with respect to the adiabatic force. Show Chinese abstract

Abstract: 使用布朗动力学计算机模拟，我们研究了一维粒子系统中单体密度和单体电流的动力学，这些粒子之间相互作用的势能为排斥性的高斯势。 我们系统地将内力分布分为一个绝热部分，该部分来源于平衡自由能，以及一个超绝热贡献，该贡献在动态密度泛函理论中被忽略。 我们发现超绝热力分布的大小和相位强烈依赖于系统的初始状态。 当系统从抛物外部势内的平衡状态演化时，超绝热力的大小较小，而对于高温下初始间距相等的粒子，其大小较大。 我们在已知的高斯核心粒子的平均场行为的基础上分析了这些发现，并讨论了一种多占据机制，该机制产生的超绝热力与绝热力相位不同。