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Performance of a minimally empirical local-hybrid density functional for molecular chemistry

Johnson, Erin R. et al.
arXiv (All) · Papers
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chemical-physics
Delocalisation error has been argued to be the greatest outstanding challenge in density-functional theory (DFT). One of the most promising routes to minimise this error is development of local hybrid functionals, in which the fraction of exact-exchange mixing is position dependent. However, existin
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