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Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 86, no 20, 201104- p.Article in journal (Refereed) Published
Abstract [en]

The flexibility of the common generalized gradient approximation for the exchange-correlation energy is investigated by monitoring the equilibrium volume of transition metals. It is shown that no universal gradient-level approximation yielding consistent errors for all metals exists. Based on an element-specific optimization, the concept of quasi-non-uniform gradient-level approximation is introduced. The strength of the scheme is demonstrated on several transition-metal alloys.

Place, publisher, year, edition, pages
2012. Vol. 86, no 20, 201104- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-188418DOI: 10.1103/PhysRevB.86.201104ISI: 000310969800001OAI: oai:DiVA.org:uu-188418DiVA: diva2:577956
Available from: 2012-12-17 Created: 2012-12-17 Last updated: 2012-12-17Bibliographically approved

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Vitos, Levente
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Materials Theory
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