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Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations

D. R. Hamann
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Abstract

A globally-adaptive curvilinear coordinate formalism is shown to be easily convertible to a class of curvilinear transformations locally optimized around atom sites by a few parameters. Parameter transferability is established for a demanding test case, and the results of the two methods are shown to be comparable. Computational efficiencies realized in the local method are discussed.

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D. R. Hamann. 2000-08-23. Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations. https://doi.org/10.1103/physrevb.63.075107

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