Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
نویسندگان
چکیده
منابع مشابه
Orbitals from local RDMFT: Are they Kohn-Sham or natural orbitals?
Recently, an approximate theoretical framework was introduced, called local reduced density matrix functional theory (local-RDMFT), where functionals of the one-body reduced density matrix (1-RDM) are minimized under the additional condition that the optimal orbitals satisfy a single electron Schrödinger equation with a local potential. In the present work, we focus on the character of these op...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2015
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4927784