Cargando…

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...

Descripción completa

Detalles Bibliográficos
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
Descripción
Sumario:[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.