A multiconfigurational hybrid density-functional theory
نویسندگان
چکیده
منابع مشابه
A multiconfigurational hybrid density-functional theory.
We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the electron-electron interaction. This gives a straightforward extension of the usual hybrid approximations by essentially adding a fraction λ of exact static correlation in...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4733672