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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
Summary
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.
- 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.
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