Multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between atomic configurations and site potentials and hence provides an efficient way to simulate defected and disordered systems. This work studies MST methods from a numerical point of view and shows convergence with respect to the truncation of the angular momentum summations, which is a fundamental approximation parameter for all MST methods. We provide both rigorous analysis and numerical experiments to illustrate the efficiency of MST methods within the angular momentum representations.

中文翻译：

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电子结构计算中多重散射理论的数值分析

多重散射理论（MST）是电子结构计算中应用最广泛的方法之一。它具有原子配置和位点电位之间的完美分离，因此提供了一种模拟缺陷和无序系统的有效方法。这项工作从数值的角度研究了 MST 方法，并显示了角动量总和截断的收敛性，这是所有 MST 方法的基本近似参数。我们提供严格的分析和数值实验来说明 MST 方法在角动量表示中的效率。