推广Bertaut方法的多重电荷扩散时格点求和的收敛特性
Convergence peculiarities of lattice summation upon multiple charge spreading generalizing the Bertaut approach
摘要：
在调查的多个电荷传播推广的Bertaut方法，一组有限的传播函数与多项式的行为，但定义，以提高库仑级数的收敛速度，即使在一个单一的传播，提出。它表明，多重扩展是最终有效的，特别是在相邻点电荷的扩展函数重叠的情况下。在一个简单的指数和高斯扩散函数的情况下，扩散的多重性对收敛速度的影响进行了讨论，随着一个额外的优化的扩散参数依赖于截止参数的晶格总和。一个简单的模型NaCl结构上的所有效果被证明。
英文摘要：
Within investigating the multiple charge spreading generalizing the Bertaut approach, a set of confined spreading functions with a polynomial behaviour, but defined so as to enhance the rate of convergence of Coulomb series even upon a single spreading, is proposed. It is shown that multiple spreading is ultimately effective especially in the case when the spreading functions of neighbouring point charges overlap. In the cases of a simple exponential and a Gaussian spreading functions the effect of multiplicity of spreading on the rate of convergence is discussed along with an additional optimization of the spreading parameter in dependence on the cut-off parameters of lattice summation. All the effects are demonstrated on a simple model NaCl structure.
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