A generalized Ewald decomposition for screened Coulomb interactions.
A generalized Ewald decomposition for screened Coulomb interactions.
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筛选库仑相互作用的广义埃瓦尔德分解。
DOI：
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发表时间：
2017
影响因子：
4.4
通讯作者：
M. Murillo
中科院分区：
文献类型：
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作者：
Gautham Dharuman;L. Stanton;J. Glosli;M. Murillo
中程相互作用发生在广泛的系统中，包括具有不同筛选长度的带电粒子系统。我们将Ewald方法推广到由涉及任意介电响应函数λ(?)的相互作用描述的带电系统。我们提供了误差估计和优化概化，以找到将邻居列表算法与粒子-粒子-网格算法区分开来的盈亏平衡参数。我们研究了筛分长度的不同选择对计算动态结构因子的计算成本的影响。然后，我们在分子动力学模拟中使用我们的新方法计算了模型等离子体系统的动态结构因子，并研究了该系统的波色散特性。
Medium-range interactions occur in a wide range of systems, including charged-particle systems with varying screening lengths. We generalize the Ewald method to charged systems described by interactions involving an arbitrary dielectric response function ϵ(?). We provide an error estimate and optimize the generalization to find the break-even parameters that separate a neighbor list-only algorithm from the particle-particle particle-mesh algorithm. We examine the implications of different choices of the screening length for the computational cost of computing the dynamic structure factor. We then use our new method in molecular dynamics simulations to compute the dynamic structure factor for a model plasma system and examine the wave-dispersion properties of this system.