dc.contributor.author | Gori-Giorgi, Paola | eng |
dc.contributor.author | Vignale, Giovanni, 1957- | eng |
dc.contributor.author | Seidl, Michael | eng |
dc.date.issued | 2008 | eng |
dc.description | http://arxiv.org/PS_cache/arxiv/pdf/0812/0812.0742v1.pdf | eng |
dc.description.abstract | The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many- electron hamiltonian, this same operator 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 kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit $\lambda\to\infty$, turns out to be, like the opposite non-interacting Kohn-Sham limit ($\lambda\to 0$) mathematically simpler than the physical ($\lambda=1$) case, and can be used to build an approximate interpolation formula between $\lambda\to 0$ and $\lambda\to\infty$ for the exchange-correlation energy. Here we extend the exact treatment of the $\lambda\to\infty$ limit [Phys. Rev. A {\bf 75}, 042511 (2007)] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints. | eng |
dc.description.sponsorship | P.G.-G. was supported by ANR (07-BLAN-0272), and G.V. was supported by DOE under Grant No. DE-FG02-05ER46203. | eng |
dc.identifier.citation | arXiv:0812.0742v1 | eng |
dc.identifier.uri | http://hdl.handle.net/10355/7678 | eng |
dc.language | English | eng |
dc.publisher | arXiv | eng |
dc.relation.ispartofcollection | University of Missouri--Columbia. College of Arts and Sciences. Department of Physics and Astronomy. Physics and Astronomy publications | eng |
dc.subject.lcsh | Condensed matter | eng |
dc.subject.lcsh | Electron configuration | eng |
dc.title | Electronic zero-point oscillations in the strong-interaction limit of density functional theory | eng |
dc.type | Article | eng |