頁籤選單縮合
題 名 | Decomposition Rule of Energy Functional in the Density-Functional Theory: Applications to Affinity and Hyperfine Structure of Helium-Like Atoms |
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作 者 | Su,Der-ruenn; | 書刊名 | Chinese Journal of Physics |
卷 期 | 35:6(Part1) 民86.12 |
頁 次 | 頁663-691 |
分類號 | 330 |
關鍵詞 | |
語 文 | 英文(English) |
英文摘要 | Energy functionals in the density-functional theory (DFT) do not have the linearity when the density is decomposed into separated parts in an arbitrary way. We find a decomposition rule for these functionals by a separation according to spin-up and spin-down densities. The electron-spin dipole-dipole (DD) and hyperfine interactions (HI) are used to treat helium-like atoms. Contrary to the expectation of electrons with one spin-up and one spin-down from the Pauli principle, our results indicate slight deviations therefrom, unavoidable though small. From the nature of interactions, we conclude that there must be Fermi-Coulomb and nuclear spin-holes in the electron distributions. Investigations with the DD are a kind of symmetry-breaking to the decomposition rule. This interaction also breaks the particle exchange symmetry. The largest (16%) of these discrepancies for heliumlike atoms is H□. It is suggested that magnetic effects between two electrons here are still too small. After the HI is added and replaced by a presumed smooth function, we obtained partial solutions in separated spatial regions for various magnitudes of interaction strength. Finally, a general fitting formula is given for this smoothed interaction. A pattern of nucleus is thus proposed to be detectable. The physics of counting electron numbers by density of states is discussed. Current theory of 'one electron occupying one low energy state' is further reviewed, reported, and related to previous works in addition to the present methematical intuition. |
本系統中英文摘要資訊取自各篇刊載內容。