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

MPS-Authors
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Sato,  S.
Center for Computational Sciences, University of Tsukuba;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

/persons/resource/persons22028

Rubio,  A.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;
Center for Computational Quantum Physics (CCQ), The Flatiron Institute;
Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU;

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Fulltext (public)

PhysRevA.101.012510.pdf
(Publisher version), 538KB

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Citation

Sato, S., & Rubio, A. (2020). Exact exchange-correlation potential of effectively interacting Kohn-Sham systems. Physical Review A, 101(1): 012510. doi:10.1103/PhysRevA.101.012510.


Cite as: http://hdl.handle.net/21.11116/0000-0005-45DE-4
Abstract
Aiming to combine density functional theory (DFT) and wave-function theory, we study a mapping from the many-body interacting system to an effectively interacting Kohn-Sham system instead of a noninteracting Kohn-Sham system. Because a ground state of effectively interacting systems requires having a solution for the correlated many-body wave functions, this provides a natural framework to many-body wave-function 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, the hydrogen molecule, and the heteronuclear diatomic molecule—we investigate properties of many-body wave functions 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 noninteracting 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.