| Autor: |
Kraisler, Eli, Makov, Guy, Argaman, Nathan, Kelson, Itzhak |
| Rok vydání: |
2010 |
| Předmět: |
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| Zdroj: |
Physical Review A vol. 80, 032115 (2009) |
| Druh dokumentu: |
Working Paper |
| DOI: |
10.1103/PhysRevA.80.032115 |
| Popis: |
In the framework of Kohn-Sham density-functional theory, systems with ground-state densities that are not pure-state v-representable in the non-interacting reference system (PSVR) occur frequently. In the present contribution, a new algorithm, which allows the solution of such systems, is proposed. It is shown that the use of densities which do not correspond to a ground state of their non-interacting reference system is forbidden. As a consequence, the proposed algorithm considers only non-interacting ensemble v-representable densities. The Fe atom, a well-known non-PSVR system, is used as an illustration. Finally, the problem is analyzed within finite temperature density-functional theory, where the physical significance of fractional occupations is exposed and the question of why degenerate states can be unequally occupied is resolved. |
| Databáze: |
arXiv |
| Externí odkaz: |
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