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Mutual information and correlation measures in atomic systems.

Robin P Sagar¹, Nicolais L Guevara

¹Departamento de Química, Universidad Autónoma Metropolitana Apartado Postal 55-534, Iztapalapa, 09340 México DF, México.

The Journal of Chemical Physics

|August 13, 2005

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Mutual information serves as a robust electron correlation measure for atoms. This study demonstrates its superiority over radial correlation coefficients, revealing insights into Fermi correlation and localization.

Area of Science:

Quantum Chemistry
Atomic Physics
Computational Chemistry

Background:

Electron correlation is crucial for accurate atomic property prediction.
Existing correlation measures have limitations in certain atomic systems.
Understanding electron localization is key to chemical bonding.

Purpose of the Study:

Introduce and validate mutual information as an electron correlation measure.
Compare mutual information with the radial correlation coefficient.
Investigate local contributions to electron correlation and localization.

Main Methods:

Calculation of mutual information for isoelectronic series and neutral atoms.
Analysis of local mutual information and related quantities.

Related Experiment Videos

Comparison with radial correlation coefficient behavior in the neon series.

Main Results:

Mutual information exhibits essential characteristics of a correlation measure.
Mutual information outperforms the radial correlation coefficient for the neon series.
Local mutual information effectively quantifies local contributions to Fermi correlation.

Conclusions:

Mutual information is a promising and effective measure of electron correlation.
The study highlights the strong link between electron correlation and localization.
This work provides a new perspective on analyzing electron correlation in atoms.