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تسجيل مستخدم جديدComparison of Global and Local Adaptive Coordinates for Density Functional Calculations
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D. R. Hamann
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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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