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  Exchange energies with forces in density-functional theory

Ruggenthaler, M., Tancogne-Dejean, N., Laestadius, A., Penz, M., Csirik, M. A., & Rubio, A. (2022). Exchange energies with forces in density-functional theory.

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2203.16980.pdf (Preprint), 545KB
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2203.16980.pdf
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2022
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https://arxiv.org/abs/2203.16980 (Preprint)
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 Creators:
Ruggenthaler, M.1, 2, 3, Author              
Tancogne-Dejean, N.1, 2, Author              
Laestadius, A.4, Author
Penz, M.5, Author
Csirik, M. A.4, Author
Rubio, A.1, 2, 3, 6, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Center for Free-Electron Laser Science, ou_persistent22              
3The Hamburg Center for Ultrafast Imaging, ou_persistent22              
4Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, ou_persistent22              
5Basic Research Community for Physics, Leipzig, ou_persistent22              
6Center for Computational Quantum Physics, Flatiron Institute, ou_persistent22              

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Free keywords: Physics, Chemical Physics, physics.chem-ph, Condensed Matter, cond-mat.other,Quantum Physics, quant-ph
 Abstract: We propose exchanging the energy functionals in DFT with physically equivalent exact force expressions as a promising route towards efficient yet accurate approximations to the exchange-correlation potential. In analogy to the usual energy-based procedure, we split the force difference between the interacting and auxiliary system into a Hartree, an exchange and a correlation force. The corresponding potentials are obtained by solving a Poisson equation. The explicit expression of the exchange potential overcomes conceptual issues of previous force-based approaches and compares well with the numerically more involved optimized effective-potential method.

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 Dates: 2022-03-31
 Publication Status: Published online
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: No review
 Identifiers: arXiv: 2203.16980
 Degree: -

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