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• W2194026958 abstract "Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a particular limit of electrons in a periodic ionic potential in which a one-band description becomes exact all the way from the weakly-correlated metallic regime to the strongly-correlated Mott-Hubbard regime. We provide a necessary condition a density functional should fulfill to describe Mott-Hubbard behavior and show that it is not satisfied by standard and widely used local, semilocal and hybrid functionals. We illustrate the condition in the case of a few-atom system and provide an analytic approximation to the exact exchange-correlation potential based on a variational wave function which shows explicitly the correct behavior providing a robust scheme to combine lattice and continuum methods." @default.
• W2194026958 created "2016-06-24" @default.
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• W2194026958 date "2016-08-29" @default.
• W2194026958 modified "2023-10-14" @default.
• W2194026958 title "Anomalous scaling and breakdown of conventional density functional theory methods for the description of Mott phenomena and stretched bonds" @default.
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• W2194026958 doi "https://doi.org/10.1103/physrevb.94.075154" @default.
• W2194026958 hasPublicationYear "2016" @default.
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