Adiabatic connection at negative coupling strengths

Details Adiabatic connection at negative coupling strengths Adiabatic connection at negative coupling strengths

2009-10-21

arxiv.org/abs/0910.4085v1

Phys. Rev. A 81, 012508 (2010)

Physics

Condensed Matter

Other Condensed Matter

9 pages, submitted to PRA

Scientific paper

The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ 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 $\alpha\to-\infty$ and the opposite limit of infinitely strong repulsion ($\alpha\to+\infty$) yields a rather accurate estimate of the second-order correlation energy $E\cor\glt[\rho]$ 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.

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