Lower Semicontinuity of the Universal Functional in Paramagnetic Current-Density Functional Theory.

J Phys Chem Lett

Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway.

Published: February 2021

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.

Download full-text PDF

Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7883387PMC
http://dx.doi.org/10.1021/acs.jpclett.0c03422DOI Listing

Publication Analysis

Top Keywords

lower semicontinuity
8
current-density functional
8
functional theory
8
cdft constrained-search
8
functional
5
cdft
5
semicontinuity universal
4
universal functional
4
functional paramagnetic
4
paramagnetic current-density
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!