Efficient Numerical Techniques for the Calculation of KKR Structure Constants
Simple computational techniques are described which enable the inherent rapid convergence (low order matrix) of the KKR method to be fully exploited for the performance of efficient band structural calculations. These techniques are for the computer evaluation of the KKR structure constants, which are the basic potential independent functions necessary when using this first principles method. By using both analytical and computational partitioning of standard formulas for the structure constants, the present approach enables them to be evaluated by expending computer times which are of the same order as the times required to calculate the KKR determinants from their matrix elements.
KeywordsStructure Constant Total Calculation Band Structural Calculation Efficient Numerical Technique Simple Numerical Calculation
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