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Implementing and testing the AM05 spin density functional
Sandia National Laboratories, Albuquerque, NM, USA.
University of Bayreuth, Germany .
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 79, no 15, 155101- p.Article in journal (Refereed) Published
Abstract [en]

We show that the spin density generalization of the AM05 density functional [R. Armiento and A. E. Mattsson, Phys. Rev. B 72, 085108 (2005)] predicts the correct ground spin state for iron, a system known to be heavily dependent on proper spin treatment. Using the fundamental assumptions in the subsystem functional scheme, we resolve an ambiguity in how to treat the separate spin densities in AM05 but also show that the other less preferred treatments give no significantly different numerical outcome of the iron body-centered-cubic and face-centered-cubic test cases. Details and formulas are given to aid in the implementation of functionals in general, and the spin-resolved AM05 exchange-correlation potentials in particular, into different types of computer codes.

Place, publisher, year, edition, pages
American Physical Society , 2009. Vol. 79, no 15, 155101- p.
Keyword [en]
density functional theory; exchange interactions (electron); iron; spin density waves
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86292DOI: 10.1103/PhysRevB.79.155101ISI: 000265944200032OAI: diva2:576380
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2013-01-14

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