Non-linear density functional theory: A direct method to calculate many-electron charge densities
| dc.creator | Hofer, Werner A. | |
| dc.creator | Palotas, Krisztian | |
| dc.date | 2005-08-22 | |
| dc.date | 2005-10-25 | |
| dc.date.accessioned | 2026-07-07T06:41:37Z | |
| dc.date.available | 2026-07-07T06:41:37Z | |
| dc.description | We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and numerical. Conceptually, it allows to formulate a physical principle for the development of quantum mechanical systems: it is the principle of energetic equilibrium, because the energy principle, in this case, applies not only globally, but also on a local level. The method is an order-$N$ method, scaling linearly with the number of atoms. It is used to calculate the electronic groundstate of a metallic surface, where we find good agreement with experimental values. | |
| dc.description | 31 pages and 6 figures. Included an explicit derivation of the many-electron wavefunction from the Green's function of an N-electron system | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0508516 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0508516 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/101732 | |
| dc.subject | Materials Science | |
| dc.subject | Strongly Correlated Electrons | |
| dc.title | Non-linear density functional theory: A direct method to calculate many-electron charge densities | |
| dc.type | text |