Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory

[Image: see text] A cornerstone of current–density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semicontinuity and expectation-valuedness of the CDFT constrained-search functional is proven, meaning that th...

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Autores principales: Kvaal, Simen, Laestadius, Andre, Tellgren, Erik, Helgaker, Trygve
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7883387/
https://www.ncbi.nlm.nih.gov/pubmed/33522817
http://dx.doi.org/10.1021/acs.jpclett.0c03422
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author Kvaal, Simen
Laestadius, Andre
Tellgren, Erik
Helgaker, Trygve
author_facet Kvaal, Simen
Laestadius, Andre
Tellgren, Erik
Helgaker, Trygve
author_sort Kvaal, Simen
collection PubMed
description [Image: see text] A cornerstone of current–density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semicontinuity and expectation-valuedness of the CDFT constrained-search functional is proven, meaning that there is always a minimizing density matrix in the CDFT constrained-search universal density functional. These results place the mathematical framework of CDFT on the same footing as that of standard DFT.
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spelling pubmed-78833872021-02-16 Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory Kvaal, Simen Laestadius, Andre Tellgren, Erik Helgaker, Trygve J Phys Chem Lett [Image: see text] A cornerstone of current–density functional theory (CDFT) in its paramagnetic formulation is proven. After a brief outline of the mathematical structure of CDFT, the lower semicontinuity and expectation-valuedness of the CDFT constrained-search functional is proven, meaning that there is always a minimizing density matrix in the CDFT constrained-search universal density functional. These results place the mathematical framework of CDFT on the same footing as that of standard DFT. American Chemical Society 2021-02-01 2021-02-11 /pmc/articles/PMC7883387/ /pubmed/33522817 http://dx.doi.org/10.1021/acs.jpclett.0c03422 Text en © 2021 The Authors. Published by American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Kvaal, Simen
Laestadius, Andre
Tellgren, Erik
Helgaker, Trygve
Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
title Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
title_full Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
title_fullStr Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
title_full_unstemmed Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
title_short Lower Semicontinuity of the Universal Functional in Paramagnetic Current–Density Functional Theory
title_sort lower semicontinuity of the universal functional in paramagnetic current–density functional theory
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7883387/
https://www.ncbi.nlm.nih.gov/pubmed/33522817
http://dx.doi.org/10.1021/acs.jpclett.0c03422
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