Multicomponent density functional theory with density fitting
نویسندگان
چکیده
منابع مشابه
Multicomponent density-functional theory for electrons and nuclei.
A multicomponent density-functional theory is developed for the combined system of electrons and nuclei. We construct approximate functionals for the electron-nuclear correlation energy and illustrate the theory by explicit calculations for the H+2 molecular ion.
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2019
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.5078596