Superadiabatic forces in the dynamics of the one-dimensional Gaussian core model.
Superadiabatic forces in the dynamics of the one-dimensional Gaussian core model.
复制标题
一维高斯核心模型动力学中的超绝热力。
DOI：
10.1103/physreve.94.022105
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发表时间：
2016
期刊：
影响因子：
--
通讯作者：
M. Schmidt
中科院分区：
文献类型：
--
作者：
Elias Bernreuther;M. Schmidt
使用布朗动力学计算机模拟，我们研究了与排斥高斯对势相互作用的一维粒子系统中的单体密度和单体电流的动力学。我们系统地将内力分布分为源自平衡自由能的绝热部分和动态密度泛函理论中忽略的超绝热部分。我们发现超绝热力分布的大小和相位对系统的初始状态有很强的依赖性。如果系统从抛物线外部势内的平衡状态演化，则超绝热力的大小很小，但对于高温下具有等距初始分离的粒子来说，超绝热力的大小很大。我们根据高斯核心粒子的已知平均场行为分析了这些发现，并讨论了产生与绝热力异相的超绝热力的多占据机制。
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.