Near-field correction in the first-principles calculations by the exact two-center expansion for the inverse of the distance. (13th November 2015)

• Record Type: Journal Article
• Authors: Ogura, M; Zecha, C; Offenberger, M; Ebert, H; Akai, H
• Is Part Of: Journal of physics. Volume 27:Number 48(2015)
• Publication Date: 2015-11-13
• Subjects: first-principles calculation -- poisson equation -- near-field correction; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/0953-8984/27/48/485201
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: We propose a method to deal with the so-called near-field corrections to the solution of the Poisson equation for full-potential first-principles calculations using the exact two-center expansion for the inverse of the distance between two points. It is demonstrated that the method gives a very satisfying solution to the Poisson equation for plane-wave charge densities which can be solved analytically. The present method gives reasonable total energy for lattice distortions where the conventional multipole expansion gives large errors.