Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations
Materials Science
2009-10-31 v1
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.
Keywords
Cite
@article{arxiv.cond-mat/0008347,
title = {Comparison of Global and Local Adaptive Coordinates for Density Functional Calculations},
author = {D. R. Hamann},
journal= {arXiv preprint arXiv:cond-mat/0008347},
year = {2009}
}
Comments
21 pages, 4 figures