Electrical response of molecular chains in density functional theory: Ultranonlocal response from a semilocal functional
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 16, 165106- p.Article in journal (Refereed) Published
An exchange potential functional is constructed from semi-local quantities and is shown to reproduce hydrogen chain polarizabilities with the same accuracy as exact exchange methods. We discuss the exchange potential features that are essential for accurate polarizability calculations, i.e., derivative discontinuities and the potential step structure. The possibility of a future generalization of the methods into a complete semi-local exchange-correlation functional is discussed.
Place, publisher, year, edition, pages
American Physical Society , 2008. Vol. 77, no 16, 165106- p.
Engineering and Technology
IdentifiersURN: urn:nbn:se:liu:diva-86295DOI: 10.1103/PhysRevB.77.165106ISI: 000255457500020OAI: oai:DiVA.org:liu-86295DiVA: diva2:576377