Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation
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چکیده
منابع مشابه
Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation.
Self-consistent correlation potentials for H(2) and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory. The RPA correlation potential shows a peak at the bond midpoint, which is an exact feature of the true correlation potential, but lacks another exact feature: the step important to preserve integer charge on the atomi...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2012
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3676174