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Novel method of self-interaction corrections in density functional calculations
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
2001 (English)In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, ISSN 0020-7608, Vol. 81, no 4, 247-252 Language: English p.Article in journal (Refereed) Published
Abstract [en]

It is demonstrated that the commonly applied self-interaction correction (SIC) used in density functional theory does not remove all self-interaction. We present as an alternative a novel method that, by construction, is totally free from self-interaction

Place, publisher, year, edition, pages
JOHN WILEY & SONS INC , 2001. Vol. 81, no 4, 247-252 Language: English p.
Keyword [en]
density functional theory; self-interaction correction; local density approximation; band structure calculations; ground-state properties; BAND-STRUCTURE METHOD; ELECTRONIC-STRUCTURE; PR METAL; APPROXIMATION; TRANSITION; FORMALISM; SYSTEMS; OXIDES; CERIUM
URN: urn:nbn:se:uu:diva-37231OAI: oai:DiVA.org:uu-37231DiVA: diva2:65130
Addresses: Lundin U, Univ Uppsala, Dept Phys, Box 530, S-75121 Uppsala, Sweden. Univ Uppsala, Dept Phys, S-75121 Uppsala, Sweden.Available from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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