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

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.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0005-45DE-4 Version Permalink: http://hdl.handle.net/21.11116/0000-0005-8091-5
Genre: Journal Article

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PhysRevA.101.012510.pdf (Publisher version), 538KB
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© American Physical Society

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https://arxiv.org/abs/1907.00183 (Preprint)
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https://dx.doi.org/10.1103/PhysRevA.101.012510 (Publisher version)
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 Creators:
Sato, S.1, 2, 3, Author              
Rubio, A.2, 3, 4, 5, Author              
Affiliations:
1Center for Computational Sciences, University of Tsukuba, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
3Center for Free-Electron Laser Science, ou_persistent22              
4Center for Computational Quantum Physics (CCQ), The Flatiron Institute, ou_persistent22              
5Nano-Bio Spectroscopy Group, Departamento de Fisica de Materiales, Universidad del País Vasco UPV/EHU, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 2019-06-292020-01-152020-01
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: arXiv: 1907.00183
DOI: 10.1103/PhysRevA.101.012510
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Project name : This work was supported by the European Research Council (Grant No. ERC-2015-AdG694097), the Cluster of Excellence “Advanced Imaging of Matter” (AIM), and JST-CREST under Grant No. JP-MJCR16N5. Support by the Flatiron Institute, a division of the Simons Foundation, is acknowledged. S.A.S. gratefully acknowledges a fellowship from the Alexander von Humboldt Foundation.
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Title: Physical Review A
  Other : Physical Review A: Atomic, Molecular, and Optical Physics
  Other : Phys. Rev. A
Source Genre: Journal
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Publ. Info: New York, NY : American Physical Society
Pages: - Volume / Issue: 101 (1) Sequence Number: 012510 Start / End Page: - Identifier: ISSN: 1050-2947
CoNE: https://pure.mpg.de/cone/journals/resource/954925225012_2