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elinscott committed Jun 17, 2024
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Expand Up @@ -112,7 +112,6 @@ @misc{Dabo2009
author = {Dabo, I. and Cococcioni, M. and Marzari, N.},
year = {2009},
month = jan,
eprint = {0901.2637},
abstract = {In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans trend and strongly affects the accuracy of electronic-structure predictions. Here, we study the non-Koopmans behavior of local and semilocal density-functional theory (DFT) total energy methods as a means to quantify and to correct self-interaction errors. We introduce a non-Koopmans self-interaction correction that generalizes the Perdew-Zunger scheme, and demonstrate its considerably improved performance in correcting the deficiencies of DFT approximations for self-interaction problems of fundamental and practical relevance.},
archiveprefix = {arxiv}
}
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