Seidl, Michael and Gori-Giorgi, Paola (2010) Adiabatic connection at negative coupling strengths. PHYSICAL REVIEW A, 81 (1): 012508. ISSN 2469-9926, 2469-9934
Full text not available from this repository.Abstract
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength a (with attractive electrons). In the extreme limit alpha -> -infinity a simple physical solution is presented and its implications for DFT (as well as its limitations) are discussed. For two-electron systems (a case in which the present solution can be calculated exactly), we find that an interpolation between the limit alpha -> -infinity and the opposite limit of infinitely strong repulsion (alpha -> +infinity) yields a rather accurate estimate of the second-order correlation energy E-c(GL2)[rho] for several different densities rho, without using virtual orbitals. The same procedure is also applied to the Be isoelectronic series, analyzing the effects of near degeneracy.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; STRONG-INTERACTION LIMIT; PERTURBATION-THEORY; CORRELATION-ENERGY; ELECTRON-DENSITIES; EXCHANGE; 2ND-ORDER; COULOMB; SYSTEMS; CONSTANT; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics > Alumni or Retired Professors > Group Matthias Brack |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Aug 2020 08:10 |
| Last Modified: | 24 Aug 2020 08:10 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25600 |
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