Relativistic density functional theory with finite-light-speed correction for the Coulomb interaction: a non-relativistic-reduction-based approach. (7th October 2020)

• Record Type: Journal Article
• Authors: Naito, Tomoya; Akashi, Ryosuke; Liang, Haozhao; Tsuneyuki, Shinji
• Is Part Of: Journal of physics. Volume 53:Number 21(2020:Nov. 01)
• Publication Date: 2020-10-07
• Subjects: relativistic density functional theory -- super-heavy elements -- finite-light-speed effects -- Breit interaction; Atoms -- Periodicals; Molecules -- Periodicals; Optics -- Periodicals; Nuclear physics -- Periodicals; 539.6
• DOI: 10.1088/1361-6455/abaca6
• Languages: English
• ISSNs: 0953-4075

Abstract

Abstract: The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron–electron interaction in O 1 / c 2, is introduced to density functional theory (DFT) based on the non-relativistic reduction with the local density approximation. Using this newly developed relativistic DFT, it is found that the possible outer-most electron of lawrencium atom is the p orbital instead of the d orbital, which is consistent with the previous calculations based on wave-function theory. A possible explanation of the anomalous behavior of its first ionization energy is also given. This DFT scheme provides a practical calculation method for the study of properties of super-heavy elements.