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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Quantifying energetic information in density functional theory.

¹Research Computing Center, University of North Carolina, Chapel Hill, North Carolina 27599-3420, USADepartment of Chemistry, University of North Carolina, Chapel Hill, North Carolina 27599-3290, USA.

The Journal of Chemical Physics

|September 15, 2022

Summary

This summary is machine-generated.

This study quantifies energetic information in atoms and molecules using Shannon entropy and Fisher information within density functional theory (DFT). It establishes a crucial link between energy and information in quantum theory.

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Area of Science:

Quantum Chemistry
Theoretical Physics
Computational Chemistry

Background:

Energy and information are fundamental concepts in physics and chemistry.
Density functional theory (DFT) uses ground-state electron density to determine molecular properties.
Energy in DFT can be viewed as a functional of electron density, akin to information.

Purpose of the Study:

To quantify energetic information in atoms and molecules using Shannon entropy and Fisher information.
To establish a rigorous link between energy and information within the framework of DFT.
To develop new analytical tools for understanding molecular stability and reactivity.

Main Methods:

Quantifying energetic information using Shannon entropy and Fisher information for energetic distributions.
Deriving two identities for energetic density, its gradient, and Laplacian.
Proposing a new partition scheme for decomposing atoms within molecules based on energetic distribution.

Main Results:

Identified rigorous identities for energetic density, its gradient, and Laplacian.
Developed a novel method for partitioning atoms in molecules.
Demonstrated the simultaneous quantification of two-body and many-body interactions.
Established a quantitative link between energy and information in DFT.

Conclusions:

The proposed framework provides new analytical tools for assessing electronic properties, stability, and reactivity of molecular systems.
This work bridges the gap between energy and information, two foundational concepts in quantum theory, within DFT.
The quantification of energetic information offers deeper insights into molecular behavior.