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

[Image: see text] 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...

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Autores principales: Penz, Markus, Tellgren, Erik I., Csirik, Mihály A., Ruggenthaler, Michael, Laestadius, Andre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10683500/
https://www.ncbi.nlm.nih.gov/pubmed/38034040
http://dx.doi.org/10.1021/acsphyschemau.3c00006
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author Penz, Markus
Tellgren, Erik I.
Csirik, Mihály A.
Ruggenthaler, Michael
Laestadius, Andre
author_facet Penz, Markus
Tellgren, Erik I.
Csirik, Mihály A.
Ruggenthaler, Michael
Laestadius, Andre
author_sort Penz, Markus
collection PubMed
description [Image: see text] 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 For the former, it is known that the Hohenberg–Kohn theorem is no longer valid due to counterexamples.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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spelling pubmed-106835002023-11-30 The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields Penz, Markus Tellgren, Erik I. Csirik, Mihály A. Ruggenthaler, Michael Laestadius, Andre ACS Phys Chem Au [Image: see text] 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. American Chemical Society 2023-08-10 /pmc/articles/PMC10683500/ /pubmed/38034040 http://dx.doi.org/10.1021/acsphyschemau.3c00006 Text en © 2023 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Penz, Markus
Tellgren, Erik I.
Csirik, Mihály A.
Ruggenthaler, Michael
Laestadius, Andre
The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields
title The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields
title_full The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields
title_fullStr The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields
title_full_unstemmed The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields
title_short The Structure of the Density-Potential Mapping. Part II: Including Magnetic Fields
title_sort structure of the density-potential mapping. part ii: including magnetic fields
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10683500/
https://www.ncbi.nlm.nih.gov/pubmed/38034040
http://dx.doi.org/10.1021/acsphyschemau.3c00006
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