Health AI Central
Peer-Reviewed Publication
J Chem Phys2026;165(11)September 21, 2026Journal Article

Information-theoretic appraisal of electron densities.

Abdulrahman Y Zamani1,2, Kay Carter-Fenk1
1Department of Chemistry, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
2Ronin Institute (RIIS 2.0), Sacramento, California 95816, USA.
PubMed DOI

Abstract

We present an information-theoretic assessment of atomic and molecular densities in the ground state and under a range of physical scenarios-excitation, confinement, and ensemblization. Comparisons across densities obtained from single-reference methods are facilitated through information entropy measures evaluated in position space. We demonstrate that the J-divergence serves as a key metric for…

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