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  The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields

Penz, M., Tellgren, E. I., Csirik, M. A., Ruggenthaler, M., & Laestadius, A. (2023). The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields. ACS Physical Chemistry Au, 3(6), 492-511. doi:10.1021/acsphyschemau.3c00006.

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penz-et-al-2023-the-structure-of-the-density-potential-mapping-part-ii-including-magnetic-fields.pdf (Publisher version), 5MB
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penz-et-al-2023-the-structure-of-the-density-potential-mapping-part-ii-including-magnetic-fields.pdf
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2023
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© The Authors. Published by American Chemical Society

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https://arxiv.org/abs/2303.01357 (Preprint)
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https://doi.org/10.1021/acsphyschemau.3c00006 (Publisher version)
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 Creators:
Penz, M.1, Author
Tellgren, E. I.2, Author
Csirik, M. A.2, 3, Author
Ruggenthaler, M.4, Author           
Laestadius, A.2, 3, Author
Affiliations:
1Basic Research Community for Physics, ou_persistent22              
2Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, ou_persistent22              
3Department of Computer Science, Oslo Metropolitan University, Norway, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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Free keywords: current-density-functional theory, density-potential mapping, electronic ground state, Hohenberg−Kohn theorem, magnetic Hamiltonian, paramagnetic current density, physical current density, Maxwell−Schrödinger system, quantum-electrodynamical DFT
 Abstract: The Hohenberg–Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just one-body particle density. In this Part II of a series of two articles, we aim at clarifying the status of this theorem within different extensions of DFT including magnetic fields. We will in particular discuss current-density-functional theory (CDFT) and review the different formulations known in the literature, including the conventional paramagnetic CDFT and some nonstandard alternatives. For the former, it is known that the Hohenberg–Kohn theorem is no longer valid due to counterexamples. Nonetheless, paramagnetic CDFT has the mathematical framework closest to standard DFT and, just like in standard DFT, nondifferentiability of the density functional can be mitigated through Moreau–Yosida regularization. Interesting insights can be drawn from both Maxwell–Schrödinger DFT and quantum-electrodynamic DFT, which are also discussed here.

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Language(s): eng - English
 Dates: 2023-07-132023-03-022023-07-132023-08-10
 Publication Status: Published online
 Pages: 20
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2303.01357
DOI: 10.1021/acsphyschemau.3c00006
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Project name : We are indebted to our two referees for numerous comments and careful corrections that helped to greatly improve the paper. EIT, MAC, and AL thank the Research Council of Norway (RCN) under CoE (Hylleraas Centre) Grant No. 262695, for AL and MAC also CCerror Grant No. 287906 and for EIT also “Magnetic Chemistry” Grant No. 287950, and MR acknowledges the Cluster of Excellence “CUI: Advanced Imaging of Matter” of the Deutsche Forschungsgemeinschaft (DFG), EXC 2056, project ID 390715994. AL and MAC were also supported by the ERC through StG REGAL under agreement No. 101041487. The authors thank Centre for Advanced Studies (CAS) in Oslo, since this work includes insights gathered at the YoungCAS workshop “Do Electron Current Densities Determine All There Is to Know?”, held July 9–13, 2018, in Oslo, Norway.
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Title: ACS Physical Chemistry Au
  Abbreviation : ACS Phys. Chem Au
Source Genre: Journal
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Publ. Info: Washington, DC, USA : American Chemical Society : 2021-
Pages: - Volume / Issue: 3 (6) Sequence Number: - Start / End Page: 492 - 511 Identifier: ISSN: 2694-2445
CoNE: https://pure.mpg.de/cone/journals/resource/2694-2445