Variational derivation of density functional theory
| dc.creator | Nesbet, R. K. | |
| dc.date | 2003-09-04 | |
| dc.date.accessioned | 2026-07-25T15:19:47Z | |
| dc.description | It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory inconsistent with the exclusion principle. A mathematically and physically correct variational theory of the Kohn-Sham model can be developed using functional derivatives with respect to orbital densities. These partial (Gâteaux) derivatives can be constructed explicitly from general N-electron theory and are defined throughout the orbital Hilbert space. This theory is consistent with the local density approximation (LDA), but does not in general imply multiplicative local exchange-correlation potentials. Progress beyond the LDA in condensed-matter physics requires development of methodology for nonlocal exchange and correlation potentials. | |
| dc.description | Submitted to PhysRevB | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0309111 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0309111 | |
| dc.identifier.uri | https://dspace.dare.co.zw/handle/123456789/32943 | |
| dc.subject | Condensed Matter | |
| dc.subject | Atomic Physics | |
| dc.subject | Chemical Physics | |
| dc.subject | Computational Physics | |
| dc.title | Variational derivation of density functional theory | |
| dc.type | text |