均匀中和背景下的实空间成对静电求和
Real space pairwise electrostatic summation in a uniform neutralising background
摘要：
计算通过库仑势相互作用的点电荷的扩展分布的总能量是凝聚态物质研究的核心。由于几乎无处不在，所需的求和是使用埃瓦尔德方法进行的，该方法将问题分成两个单独收敛的求和;一个在实空间中，另一个在倒易空间中。基于密度泛函的电子结构方法需要评估离子-离子排斥能，由均匀的背景电荷中和。这里描述了一种纯实空间方法。它易于实现，计算效率高，并提供线性缩放。当应用于中性离子晶体静电能的计算时，它与Wolf方法有密切的关系。
英文摘要：
Evaluating the total energy of an extended distribution of point charges, which interact through the Coulomb potential, is central to the study of condensed matter. With near ubiquity, the summation required is carried out using Ewald's method, which splits the problem into two separately convergent sums; one in real space and the other in reciprocal space. Density functional based electronic structure methods require the evaluation of the ion-ion repulsive energy, neutralised by a uniform background charge. Here a purely real-space approach is described. It is straightforward to implement, computationally efficient and offers linear scaling. When applied to the evaluation of the electrostatic energy of neutral ionic crystals, it is shown to be closely related to Wolf's method.
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