Assessing the performance of recent density functionals for bulk solids

Assessing the performance of recent density functionals for bulk solids

We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals. The functionals tested are the modified Perdew-Burke-Ernzerho...

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Bibliographic Details
Main Authors: Csonka, Gabor I. (Author), Perdew, John P. (Author), Ruzsinszky, Adrienn (Author), Philipsen, Pier H. (Author), Lebegue, Sebastien (Author), Paier, Joachim (Author), Vydrov, Oleg A. (Contributor), Angyan, Janos G. (Author)
Other Authors: Massachusetts Institute of Technology. Department of Chemistry (Contributor)
Format: Article
Language:English
Published: American Physical Society, 2010-03-01T20:55:27Z.
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