Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations

Details Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations

2000-08-23

arxiv.org/abs/cond-mat/0008347v1

Physics

Condensed Matter

Materials Science

21 pages, 4 figures

Scientific paper

10.1103/PhysRevB.63.075107

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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