Exchange-Correlation Functionals From the Strongly-Interacting Limit of DFT: Applications to Model Chemical Systems

F. Malet, A.P. Mirtschink, K.J.H. Giesbertz, L.O. Wagner, P. Gori-Giorgi

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

We study one-dimensional model chemical systems (representative of their three-dimensional counterparts) using the strictly-correlated electron (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 the 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 H
Original languageEnglish
JournalPhysical Chemistry Chemical Physics - PCCP
Volume16
DOIs
Publication statusPublished - 2014

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