Change search
ReferencesLink to record
Permanent link

Direct link
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
URN: urn:nbn:se:kth:diva-107615DOI: 10.1103/PhysRevB.86.201104ISI: 000310969800001ScopusID: 2-s2.0-84870217029OAI: diva2:577743
Swedish Research CouncilEU, European Research Council, 228074

QC 20121217

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

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Search in DiVA

By author/editor
Vitos, Levente
By organisation
Applied Material Physics
In the same journal
Physical Review B. Condensed Matter and Materials Physics
Physical Sciences

Search outside of DiVA

GoogleGoogle Scholar
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

Altmetric score

Total: 13 hits
ReferencesLink to record
Permanent link

Direct link