Optimized effective potential method and application to static RPA correlation. (4th March 2015)

• Record Type: Journal Article
• Authors: Fukazawa, Taro; Akai, Hisazumi
• Is Part Of: Journal of physics. Volume 27:Number 11(2015)
• Publication Date: 2015-03-04
• Subjects: density functional theory -- exchange-correlation functional -- optimized effective potential -- random phase approximation; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/11/115502
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high and, also, some ambiguity remains in the theoretical framework. In order to overcome these problems, we first introduced a method that accelerates the OEP scheme in a static RPA-level correlation functional. Second, the Krieger–Li–Iafrate (KLI) approximation is exploited to solve the OEP equation. Although seemingly too crude, this approximation did not reduce the accuracy of the description of the magnetic transition metals (Fe, Co, and Ni) examined here, the magnetic properties of which are rather sensitive to correlation effects. Finally, we reformulated the OEP method to render it applicable to the direct RPA correlation functional and other, more precise, functionals. Emphasis is placed on the following three points of the discussion: (i) level-crossing at the Fermi surface is taken into account; (ii) eigenvalue variations in a Kohn–Sham functional are correctly treated; and (iii) the resultant OEP equation is different from those reported to date.