Tests of the efficiency of an augmented distorted planewave basis in electronic structure calculations
2008 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 20, no 23, 235241- p.Article in journal (Refereed) Published
An augmented distorted planewave plus local orbital basis set has been developed and implemented in a simple fashion in order to test its efficiency for electronic structure calculations. It is based on the idea of using distorted planewaves (Gygi 1993 Phys. Rev. B 48 11692) as basis functions in the interstitial region instead of ordinary planewaves, as in the usual linearized augmented planewave and augmented planewave plus local orbitals methods. This is shown to lead to a significantly more rapid convergence for open structures as well as a modestly improved convergence for close packed structures.
Place, publisher, year, edition, pages
2008. Vol. 20, no 23, 235241- p.
IdentifiersURN: urn:nbn:se:uu:diva-98058DOI: 10.1088/0953-8984/20/23/235241ISI: 000256172800043OAI: oai:DiVA.org:uu-98058DiVA: diva2:173227