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  Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions

Penz, M., Laestadius, A., Tellgren, E. I., & Ruggenthaler, M. (2019). Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions. Physical Review Letters, 123(3): 037401. doi:10.1103/PhysRevLett.123.037401.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-69B9-6 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-8FCD-5
Genre: Journal Article

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PhysRevLett.123.037401.pdf (Publisher version), 234KB
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PhysRevLett.123.037401.pdf
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2019
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© American Physical Society

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https://arxiv.org/abs/1903.09579 (Preprint)
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 Creators:
Penz, M.1, Author              
Laestadius, A.2, Author
Tellgren, E. I.2, Author
Ruggenthaler, M.1, Author              
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, ou_persistent22              

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 Abstract: The exact Kohn-Sham iteration of generalized density-functional theory in finite dimensions with a Moreau-Yosida regularized universal Lieb functional and an adaptive damping step is shown to converge to the correct ground-state density.

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Language(s): eng - English
 Dates: 2019-03-222019-07-192019-07-19
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1103/PhysRevLett.123.037401
arXiv: 1903.09579
 Degree: -

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Project name : We express our gratitude for fruitful discussion with Simen Kvaal. M. P. is grateful for the hospitality received at the Hylleraas Centre for Quantum Molecular Sciences in Oslo and furthermore acknowledges support by the Erwin Schrödinger Fellowship J 4107-N27 of the FWF (Austrian Science Fund). E. I. T. and A. L. were supported by CoE Hylleraas Centre for Molecular Sciences Grant No. 262695, as well as the Norwegian Supercomputing Program (NOTUR) through a grant of computer time (Grant No. NN4654K). E. I. T. acknowledges support from Research Council of Norway through Grant No. 240674. A. L. acknowledges support from European Research Council under Grant Agreement No. ERC-STG-2014 639508.
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: - Volume / Issue: 123 (3) Sequence Number: 037401 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1