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Biomedical subjects

Robin P Sagar

Publications and source records attributed to Robin P Sagar.

3 recordsLinked to original sources

Mutual information and electron correlation in momentum space.

Mutual information and information entropies in momentum space are proposed as measures of the nonlocal aspects of information. Singlet and triplet state members of the helium isoelectronic series are employed to examine Coulomb and Fermi correlations, and their manifestations, in both the position and momentum space mutual information measures. The triplet state measures exemplify that the magnitude of the spatial correlations relative to the momentum correlations depends on and may be controlled by the strength of the electronic correlation. The examination of one- and two-electron Shannon entropies in the triplet state series yields a crossover point, which is characterized by a localized momentum density. The mutual information density in momentum space illustrates that this localization is accompanied by strong correlation at small values of p.

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Mutual information and correlation measures in atomic systems.

Mutual information is introduced as an electron correlation measure and examined for isoelectronic series and neutral atoms. We show that it possesses the required characteristics of a correlation measure and is superior to the behavior of the radial correlation coefficient in the neon series. A local mutual information, and related local quantities, are used to examine the local contributions to Fermi correlation, and to demonstrate and to interpret the intimate relationship between correlation and localization.

Journal Article↗

Local correlation measures in atomic systems.

The phenomenon of electron correlation in atomic systems is examined and compared from the statistical, information theoretic, and energetic perspectives. Local correlation measures, based on the correlation coefficient, information entropies, and idempotency measure, are compared to the correlation energy density. Analysis of these local measures reveals that the chemically significant valence region is responsible for the behavior of their respective global measures in contrast to the correlation energy density which has large contributions to the correlation energy from both the core and valence regions. These results emphasize the difference in the mechanisms inherent in the different perspectives, the similarity between the statistical, information entropic, and idempotency views, and provides further evidence for the use of information theoretic based quantities in studies of electron correlation.

Journal Article↗