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Flexibility of the quasi-non-uniform exchange-correlation approximation
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 89, no 11, 115107- p.Article in journal (Refereed) Published
Abstract [en]

In our previous study [Phys. Rev. B 86, 201104 (2012).] we introduced the so-called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated its strength in producing highly accurate equilibrium volumes for metals and their alloys within density-functional theory. In this paper we extend the scheme to include the accuracy of the bulk modulus as an additional figure of merit and show that this scheme is flexible enough to allow the computation of accurate equilibrium volumes and bulk moduli at the same time. The power and feasibility of this scheme is demonstrated on NiAl and FeV binary alloys.

Place, publisher, year, edition, pages
2014. Vol. 89, no 11, 115107- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-222731DOI: 10.1103/PhysRevB.89.115107ISI: 000332455800004OAI: oai:DiVA.org:uu-222731DiVA: diva2:713038
Available from: 2014-04-17 Created: 2014-04-14 Last updated: 2014-04-17Bibliographically approved

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Vitos, Levente
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