The Information-Theoretic Approach in Density Functional Theory and Beyond
A special issue of Entropy (ISSN 1099-4300). This special issue belongs to the section "Multidisciplinary Applications".
Deadline for manuscript submissions: 31 January 2026 | Viewed by 160
Special Issue Editor
2. Department of Chemistry, University of North Carolina, Chapel Hill, NC 27599-3290, USA
Interests: density functional theory; chemical reactivity theory; conceptual density functional theory; information-theoretic approach; orbital-free density functional theory
Special Issue Information
Dear Colleagues,
The Information-theoretic approach (ITA) in quantum chemistry, especially in density functional theory (DFT), involves the application of information theory to molecular systems for the simulation and quantification of chemical reactivity and other properties for molecules and condensed-phase materials. The ITA treats electron density as if it were a probability distribution function and then employs various information measures, such as Shannon entropy, Fisher information, Kullback–Leibler divergence, to extract chemical insights. We have witnessed a recent surge in the development and applications of ITA in DFT and other quantum theories. The seminal work by Nalewajski and Parr in 2000 elucidated the close relationship between information gain and Hirshfeld charge. Identities connecting various ITA quantities have been obtained in the literature. Recent studies have shown that electrophilicity and nucleophilicity, the capability of atoms in molecules to donate and accept electrons, respectively, can also be determined by ITA quantities.
This Special Issue aims to be a forum for the presentation of different methodologies, techniques, and applications of ITAs in DFT and other theoretical frameworks to problems for molecular and other systems. It is the humble view of the present Guest Editor that ITA quantities, as simple yet explicit density functionals, provide much more information about physicochemical properties of molecular and other electronic systems and should deserve our close attention when we develop a reactivity theory in DFT language and/or another electronic structure theory in quantum chemistry.
Dr. Shubin Liu
Guest Editor
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Keywords
- Shannon entropy
- Fisher information
- Rényi entropy
- information gain
- Kullback–Leibler divergence
- chemical reactivity
- electrophilicity
- nucleophilicity
- Hirshfeld charge
- entanglement
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