Gori-Giorgi, Paola and Seidl, Michael and Savin, Andreas (2008) Intracule densities in the strong-interaction limit of density functional theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 10 (23). pp. 3440-3446. ISSN 1463-9076, 1463-9084
Full text not available from this repository. (Request a copy)Abstract
The correlation energy in density functional theory can be expressed exactly in terms of the change in the probability of finding two electrons at a given distance r(12) (intracule density) when the electron-electron interaction is multiplied by a real parameter lambda varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is (ideally) kept fixed by a suitable local one-body potential. While an accurate intracule density of the physical system can only be obtained from expensive wavefunction-based calculations, being able to construct good models starting from Kohn-Sham ingredients would highly improve the accuracy of density functional calculations. To this purpose, we investigate the intracule density in the lambda -> infinity limit of the adiabatic connection. This strong-interaction limit of density functional theory turns out to be, like the opposite non-interacting Kohn-Sham limit, mathematically simple and can be entirely constructed from the knowledge of the one-electron density. We develop here the theoretical framework and, using accurate correlated one-electron densities, we calculate the intracule densities in the strong interaction limit for few atoms. Comparison of our results with the corresponding Kohn-Sham and physical quantities provides useful hints for building approximate intracule densities along the adiabatic connection of density functional theory.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | EXCHANGE-CORRELATION ENERGY; RARE-GAS DIMERS; ELECTRON-GAS; WAVE-FUNCTIONS; GROUND STATE; PAIR-DENSITY; HELIUM; ATOMS; MOLECULES; SYSTEMS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Nov 2020 08:11 |
| Last Modified: | 23 Nov 2020 08:11 |
| URI: | https://pred.uni-regensburg.de/id/eprint/31753 |
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