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Exact exchange-correlation potential of effectively interacting Kohn-Sham systems

Authors: Sato, Shunsuke A.; Rubio, Angel;

Exact exchange-correlation potential of effectively interacting Kohn-Sham systems

Abstract

Aiming to combine density functional theory (DFT) and wavefunction theory, we study a mapping from the many-body interacting system to an effectively-interacting Kohn-Sham system instead of a non-interacting Kohn-Sham system. Because a ground state of effectively-interacting systems requires having a solution for the correlated many-body wavefunctions, this provides a natural framework to many-body wavefunction theories such as the configuration interaction and the coupled cluster method in the formal theoretical framework of DFT. Employing simple one-dimensional two-electron systems -- namely, the one-dimensional helium atom, hydrogen molecule and heteronuclear diatomic molecule -- we investigate properties of many-body wavefunctions and exact exchange-correlation potentials of effectively-interacting Kohn-Sham systems. As a result, we find that the asymptotic behavior of the exact exchange-correlation potential can be controlled by optimizing that of the effective interaction. Furthermore, the typical features of the exact non-interacting Kohn-Sham system, namely a spiky feature and a step feature in the exchange-correlation potential for the molecular dissociation limit can be suppressed by a proper choice of the effective interaction. These findings open a possibility to construct numerically robust and efficient exchange-correlation potentials and functionals based on the effectively-interacting Kohn-Sham scheme.

Keywords

Chemical Physics (physics.chem-ph), Condensed Matter - Materials Science, Atomic Physics (physics.atom-ph), Physics - Chemical Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Physics - Atomic Physics

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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