多电荷扩展作为晶体中库仑级数格点求和的Bertaut方法的推广
Multiple charge spreading as a generalization of the Bertaut approach to lattice summation of Coulomb series in crystals
摘要：
本文将Bertaut方法推广到具有给定初始扩展函数的任意多重扩展情形，并将其与电荷扩展相结合，以提高晶体中库仑级数的收敛速度。结果表明，一般可以作为一个统一的空间变换的蔓延的效果，提供零平均潜力作为一个普遍的空间属性是持续的。因此，可以从相同的能量泛函以一致的方式获得由不同阶数的多重扩展驱动的静电势。据发现，多个扩展的效果产生更先进的形式描述，例如，通过简单的指数下降，但基于高斯扩展的功能描述原来是不变的。此外，一个简单的指数和高斯扩展函数的基础上的多个电荷扩展的影响进行了比较，作为典型的分子计算。
英文摘要：
The Bertaut approach associated with charge spreading so as to enhance the rate of convergence of Coulomb series in crystals is extended to the case of an arbitrary multiple spreading with a given initial spreading function. It is shown that the effect of spreading may in general be treated as a uniform transformation of space, providing that zero mean potential as a universal spatial property is sustained. As a result, electrostatic potentials driven by different orders of multiple spreading can be obtained from the same energy functional in a consistent manner. It is found that the effect of multiple spreading gives rise to more advanced forms described, for example, by simple exponential decrease, but the functional description based on a Gaussian spreading turns out to be invariant. In addition, the effects of a multiple charge spreading based on simple exponential and Gaussian spreading functions are compared as typical of molecular calculations.
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