$N$-representability in non-collinear spin-polarized density functional theory
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arXiv
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| Format: | Preprint |
| Veröffentlicht: |
2013
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| _version_ | 1866915290118356992 |
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| author | Gontier, David |
| author_facet | Gontier, David |
| contents | The $N$-representability problem for non-collinear spin-polarized densities was left open in the pioneering work of von Barth and Hedin setting up the Kohn-Sham density functional theory for magnetic compounds. In this letter, we demonstrate that, contrarily to the non-polarized case, the sets of pure and mixed state $N$-representable densities are different in general. We provide a simple characterization of the latter by means of easily checkable necessary and sufficient conditions on the components $ρ^{αβ} (\br)$ of the spin-polarized density. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_1307_0139 |
| institution | arXiv |
| publishDate | 2013 |
| record_format | arxiv |
| spellingShingle | $N$-representability in non-collinear spin-polarized density functional theory Gontier, David Mathematical Physics Quantum Physics The $N$-representability problem for non-collinear spin-polarized densities was left open in the pioneering work of von Barth and Hedin setting up the Kohn-Sham density functional theory for magnetic compounds. In this letter, we demonstrate that, contrarily to the non-polarized case, the sets of pure and mixed state $N$-representable densities are different in general. We provide a simple characterization of the latter by means of easily checkable necessary and sufficient conditions on the components $ρ^{αβ} (\br)$ of the spin-polarized density. |
| title | $N$-representability in non-collinear spin-polarized density functional theory |
| topic | Mathematical Physics Quantum Physics |
| url | https://arxiv.org/abs/1307.0139 |