Seidl, Michael and Vuckovic, Stefan and Gori-Giorgi, Paola (2016) Challenging the Lieb-Oxford bound in a systematic way. MOLECULAR PHYSICS, 114 (7-8). pp. 1076-1085. ISSN 0026-8976, 1362-3028
Full text not available from this repository. (Request a copy)Abstract
The Lieb-Oxford bound, a nontrivial inequality for the indirect part of the many-body Coulomb repulsion in an electronic system, plays an important role in the construction of approximations in density functional theory. Using the wave function for strictly correlated electrons of a given density, we turn the search over wave functions appearing in the original bound into a more manageable search over electron densities. This allows us to challenge the bound in a systematic way. We find that a maximising density for the bound, if it exists, must have compact support. We also find that, at least for particle numbers N 60, a uniform density profile is not the most challenging for the bound. With our construction, we improve the bound for N = 2 electrons that was originally found by Lieb and Oxford, we give a new lower bound to the constant appearing in the Lieb-Oxford inequality valid for any N, and we provide an improved upper bound for the low-density uniform electron gas indirect energy. [GRAPHICS] .
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; EXCHANGE-CORRELATION-ENERGY; COULOMB ENERGIES; LIMIT; ACCURATE; Density functional theory; Lieb-Oxford bound; exchange-correlation functionals; electronic correlation |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 25 Mar 2019 14:23 |
| Last Modified: | 25 Mar 2019 14:23 |
| URI: | https://pred.uni-regensburg.de/id/eprint/3069 |
Actions (login required)
 |
View Item |
