Report
Exchange-correlation functionals from the strongly-interacting limit of DFT: Applications to model chemical systems
| العنوان: | Exchange-correlation functionals from the strongly-interacting limit of DFT: Applications to model chemical systems |
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| المؤلفون: | Malet, Francesc, Mirtschink, Andre, Giesbertz, Klaas J. H., Wagner, Lucas O., Gori-Giorgi, Paola |
| المصدر: | Phys. Chem. Chem. Phys., 2014, 16 (28), 14551 - 14558 |
| سنة النشر: | 2014 |
| المجموعة: | Physics (Other) |
| مصطلحات موضوعية: | Physics - Chemical Physics |
| الوصف: | We study model one-dimensional chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electrons (SCE) functional, which, by construction, becomes asymptotically exact in the limit of infinite coupling strength. The SCE functional has a highly non-local dependence on the density and is able to capture strong correlation within Kohn- Sham theory without introducing any symmetry breaking. Chemical systems, however, are not close enough to the strong-interaction limit so that, while ionization energies and the stretched H2 molecule are accurately described, total energies are in general way too low. A correction based on the exact next leading order in the expansion at infinite coupling strength of the Hohenberg-Kohn functional largely improves the results. Comment: 9 pages, 6 figures. Submitted to PCCP's Themed Collection on Density Functional Theory and its Applications |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1039/C4CP00407H |
| URL الوصول: | http://arxiv.org/abs/1401.7822 |
| رقم الانضمام: | edsarx.1401.7822 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1039/C4CP00407H |
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