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Quasi-non-uniform gradient-level exchange-correlation approximation for metals and alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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.
Keyword [en]
Potential Model; Electron-Gas
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-107615DOI: 10.1103/PhysRevB.86.201104ISI: 000310969800001Scopus ID: 2-s2.0-84870217029OAI: oai:DiVA.org:kth-107615DiVA: diva2:577743
Funder
Swedish Research CouncilEU, European Research Council, 228074
Note

QC 20121217

Available from: 2012-12-17 Created: 2012-12-14 Last updated: 2017-12-06Bibliographically approved

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Vitos, Levente

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