Multicomponent density-functional theory for electrons and nuclei.
نویسندگان
چکیده
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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ورودعنوان ژورنال:
- Physical review letters
دوره 86 14 شماره
صفحات -
تاریخ انتشار 2001