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  Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations

Mordovina, U., Reinhard, T., Theophilou, I., Appel, H., & Rubio, A. (2019). Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations. Journal of Chemical Theory and Computation, 15(10), 5209-5220. doi:10.1021/acs.jctc.9b00063.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-E52F-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-E530-3
Genre: Journal Article

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ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
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2019
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© American Chemical Society

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https://arxiv.org/abs/1901.07658 (Preprint)
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https://dx.doi.org/10.1021/acs.jctc.9b00063 (Publisher version)
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 Creators:
Mordovina, U.1, Author              
Reinhard, T.1, Author              
Theophilou, I.1, Author              
Appel, H.1, Author              
Rubio, A.1, 2, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Computational Quantum Physics (CCQ), Flatiron Institute, ou_persistent22              

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 Abstract: In the present work, we introduce a self-consistent density-functional embedding technique, which leaves the realm of standard energy-functional approaches in density functional theory and targets directly the density-to-potential mapping that lies at its heart. Inspired by the density matrix embedding theory, we project the full system onto a set of small interacting fragments that can be solved accurately. Based on the rigorous relation of density and potential in density functional theory, we then invert the fragment densities to local potentials. Combining these results in a continuous manner provides an update for the Kohn–Sham potential of the full system, which is then used to update the projection. We benchmark our approach for molecular bond stretching in one and two dimensions and show that, in these cases, the scheme converges to accurate approximations for densities and Kohn–Sham potentials. We demonstrate that the known steps and peaks of the exact exchange-correlation potential are reproduced by our method with remarkable accuracy.

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Language(s): eng - English
 Dates: 2019-01-232019-09-062019-10-08
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: arXiv: 1901.07658
DOI: 10.1021/acs.jctc.9b00063
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Project name : The authors acknowledge insightful discussion with M. Ruggenthaler and C. Schäfer. U.M. acknowledges funding by the IMPRS-UFAST. A.R. acknowledges financial support by the European Research Council (ERC-2015-AdG-694097). The Flatiron Institute is a division of the Simons Foundation.
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Title: Journal of Chemical Theory and Computation
  Other : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 15 (10) Sequence Number: - Start / End Page: 5209 - 5220 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832