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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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Item Permalink: https://hdl.handle.net/21.11116/0000-0004-DB9C-6 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-DB9D-5
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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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 Creators:
Tchenkoue Djouom, M.-L.1, Author           
Penz, M.2, Author
Theophilou, I.2, Author
Ruggenthaler, M.2, Author
Rubio, A.2, 3, Author
Affiliations:
1International Max Planck Research School for Ultrafast Imaging & Structural Dynamics (IMPRS-UFAST), Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266714              
2Max Planck Institute for the Structure and Dynamics of Matter, ou_persistent22              
3Center for Computational Quantum Physics, The Flatiron Institute, ou_persistent22              

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 Abstract: 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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Language(s): eng - English
 Dates: 2019-08-072019-09-222019-10-162019-10-21
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.5123608
arXiv: 1908.02733
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Project name : 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
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 151 (15) Sequence Number: 154107 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226