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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2023
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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 For the former, it is known that the Hohenberg–Kohn theorem is no longer valid due to counterexamples.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. |
format | Online Article Text |
id | pubmed-10683500 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
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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