Improving “difficult” reaction barriers with self-interaction corrected density functional theory
نویسندگان
چکیده
منابع مشابه
Regional self-interaction correction of density functional theory
We propose a new simple scheme for self-interaction correction (SIC) of exchange functionals in the density functional theory. In the new scheme, exchange energies are corrected by substituting exchange self-interactions for exchange functionals in regions of self-interaction. To classify the regions of self-interaction, we take advantage of the property of the total kinetic energy density appr...
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