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  Force balance approach for advanced approximations in density functional theories

Tchenkoue Djouom, M.-L., Penz, M., Theophilou, I., Ruggenthaler, M., & Rubio, A. (2019). Force balance approach for advanced approximations in density functional theories. The Journal of Chemical Physics, 151(15): 154107. doi:10.1063/1.5123608.

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1.5123608.pdf (Verlagsversion), 2MB
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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. Vol. 151 Iss. 15 and may be found at https://aip.scitation.org/doi/10.1063/1.5123608.
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1908.02733v2.pdf (Postprint), 604KB
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1908.02733v2.pdf
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Downloaded from arxiv.org: 2019-11-27. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. Vol. 151 Iss. 15 and may be found at https://aip.scitation.org/doi/10.1063/1.5123608.
OA-Status:
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2019
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externe Referenz:
https://dx.doi.org/10.1063/1.5123608 (Verlagsversion)
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https://arxiv.org/abs/1908.02733v1 (Preprint)
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https://arxiv.org/abs/1908.02733v2 (Postprint)
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Urheber

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 Urheber:
Tchenkoue Djouom, M.-L.1, Autor           
Penz, M.1, Autor           
Theophilou, I.1, Autor           
Ruggenthaler, M.1, Autor           
Rubio, A.1, 2, Autor           
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, The Flatiron Institute, ou_persistent22              

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 Zusammenfassung: We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead, it is based on equations of motion of current quantities (force balance equations) and is feasible both in the ground-state and the time-dependent settings. This avoids, besides differentiability and causality issues, the optimized-effective-potential procedure of orbital-dependent functionals. We provide straightforward exchange-type approximations for different density functional theories that for a homogeneous system and no external vector potential reduce to the exchange-only local-density and Slater Xα approximations.

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Sprache(n): eng - English
 Datum: 2019-08-072019-09-222019-10-162019-10-21
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.5123608
arXiv: 1908.02733
 Art des Abschluß: -

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Projektinformation

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Projektname : We express our gratitude for helpful comments from Andre Laestadius on an earlier draft and for insightful discussions with Florian Eich. This project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement No. 694097), as well as from the Deutsche Forschungsgemeinschaft (DFG) Sonderforschungsbereich 925 “Light-induced dynamics and control of correlated quantum systems” (Project No. A4) and the DFG Cluster of Excellence “Advanced Imaging of Matter” (EXC 2056, Project ID 390715994). M.P. acknowledges support by the Erwin Schrödinger Fellowship J 4107-N27 of the FWF (Austrian Science Fund).
Grant ID : 694097
Förderprogramm : Horizon 2020 (H2020)
Förderorganisation : European Commission (EC)

Quelle 1

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Titel: The Journal of Chemical Physics
  Andere : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: - Band / Heft: 151 (15) Artikelnummer: 154107 Start- / Endseite: - Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226