摘要
The Gunnarsson-Lundqvist (GL) theorem of density functional theory states that there is a one-to-one relationship between the density of the lowest nondegenerate excited state of a given symmetry and the external potential. As a consequence, knowledge of this excited state density determines the external potential uniquely. [The GL theorem is the equivalent for such excited states of the Hohenberg-Kohn (HK) theorem for nondegenerate ground states.] For other excited states, there is no equivalent of the GL or HK theorem. For these states, there thus exist multiple potentials that generate the excited-state density. We show, by example, the satisfaction that the GL theorem holds and the multiplicity of potentials for excited states.
| 源语言 | 英语 |
|---|---|
| 文章编号 | 032517 |
| 期刊 | Physical Review A - Atomic, Molecular, and Optical Physics |
| 卷 | 85 |
| 期 | 3 |
| DOI | |
| 出版状态 | 已出版 - 21 3月 2012 |
| 已对外发布 | 是 |
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