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A KKR and KKR-CPA code for any bravais lattice

机译:任何Bravais格子的KKR和KKR-CPA代码

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The Korringa Kohn Rostoker (KKR) band structure method~(1,2), when compared with other band structure methods, has the advantage of dealing with small matrices due to the fast convergence of scattering operators in angular momentum space. A further advantage is that of dealing with Green's functions. This is particularly valuable in the case of random metallic alloys, where it allows to carry out with relative ease the ensemble configuration averages, necessary in order to evaluate spectral properties. These are performed by various techniques, among which the Coherent, Portential Approximation~3 (CPA) has been one of the most successful and reliable approaches~4. Moreover the algorithm is intrinsically parallel~5 allowing very efficient calculations.
机译:Korringa Kohn Rastoker(KKR)带结构方法〜(1,2)与其他频带结构方法相比,由于角动量空间中的散射运算符的快速收敛,具有处理小矩阵的优点。 另一个优点是处理绿色的功能。 在随机金属合金的情况下,这尤其有价值,在那里它允许在相对容易地进行集合配置平均值,以便评估光谱性能。 这些由各种技术执行,其中相干的倾斜近似〜3(CPA)是最成功和可靠的方法之一〜4。 此外,该算法本质上平行〜5,允许非常有效的计算。

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