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Relativistic density functional theory with finite-light-speed correction for the Coulomb interaction: a non-relativistic-reduction-based approach
Journal of Physics B: Atomic, Molecular and Optical Physics ( IF 1.6 ) Pub Date : 2020-10-13 , DOI: 10.1088/1361-6455/abaca6
Tomoya Naito 1, 2 , Ryosuke Akashi 1 , Haozhao Liang 1, 2 , Shinji Tsuneyuki 1, 3
Affiliation  

The Breit correction, the finite-light-speed correction for the Coulomb interaction of the electron–electron interaction in ##IMG## [http://ej.iop.org/images/0953-4075/53/21/215002/babaca6ieqn1.gif] {$O\left(1/{c}^{2}\right)$} , 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.

中文翻译:

相对论密度泛函理论,用于库仑相互作用的有限光速校正:一种非相对论还原的方法

Breit校正,即## IMG ##中电子-电子相互作用的库仑相互作用的有限光速校正[http://ej.iop.org/images/0953-4075/53/21/215002/ babaca6ieqn1.gif] {$ O \ left(1 / {c} ^ {2} \ right)$}引入到基于局部密度近似的非相对论约简的密度泛函理论(DFT)。使用这种新近发展的相对论DFT,发现law原子的最外层电子可能是p轨道而不是d轨道,这与以前基于波函数理论的计算是一致的。还给出了其第一电离能异常行为的可能解释。该DFT方案为研究超重元素的性质提供了一种实用的计算方法。
更新日期:2020-10-15
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