Full self-consistency in the Fermi-orbital self-interaction correction
نویسندگان
چکیده
منابع مشابه
Interaction and self-correction
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15 صفحه اولEffect of self-interaction correction
Twenty-four different local and gradient-corrected density functional methods were used in a study of the reaction H + Hz-+ H2 + H. Barrier heights were calculated with a large basis set. The results were compared to those obtained by ab initio methods and experiment. It was found that conventional Kohn-Sham methods consistently and significantly underestimate the reaction barrier. In particula...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2017
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.95.052505