dorsal/arxiv
View SchemaInformation Entropy, Information Distances and Complexity in Atoms
| Authors | K. Ch. Chatzisavvas, Ch. C. Moustakidis, C. P. Panos |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0507039 |
| URL | https://arxiv.org/abs/quant-ph/0507039 |
| DOI | 10.1063/1.2121610 |
| Journal | J. Chem. Phys. 123, 174111 (2005) |
Abstract
Shannon information entropies in position and momentum spaces and their sum are calculated as functions of Z (Z=2-54) in atoms. Roothaan-Hartree-Fock electron wave functions are used. The universal property S=a+b lnZ is verified. In addition, we calculate the Kullback-Leibler relative entropy, the Jensen-Shannon divergence, Onicescu's information energy and a complexity measure recently proposed. Shell effects at closed shells atoms are observed. The complexity measure shows local minima at the closed shells atoms indicating that for the above atoms complexity decreases with respect to neighboring atoms. It is seen that complexity fluctuates around an average value, indicating that the atom cannot grow in complexity as Z increases. Onicescu's information energy is correlated with the ionization potential. Kullback distance and Jensen-Shannon distance are employed to compare Roothaan-Hartree-Fock density distributions with other densities of previous works.
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"abstract": "Shannon information entropies in position and momentum spaces and their sum\nare calculated as functions of Z (Z=2-54) in atoms. Roothaan-Hartree-Fock\nelectron wave functions are used. The universal property S=a+b lnZ is verified.\nIn addition, we calculate the Kullback-Leibler relative entropy, the\nJensen-Shannon divergence, Onicescu\u0027s information energy and a complexity\nmeasure recently proposed. Shell effects at closed shells atoms are observed.\nThe complexity measure shows local minima at the closed shells atoms indicating\nthat for the above atoms complexity decreases with respect to neighboring\natoms. It is seen that complexity fluctuates around an average value,\nindicating that the atom cannot grow in complexity as Z increases. Onicescu\u0027s\ninformation energy is correlated with the ionization potential. Kullback\ndistance and Jensen-Shannon distance are employed to compare\nRoothaan-Hartree-Fock density distributions with other densities of previous\nworks.",
"arxiv_id": "quant-ph/0507039",
"authors": [
"K. Ch. Chatzisavvas",
"Ch. C. Moustakidis",
"C. P. Panos"
],
"categories": [
"quant-ph",
"physics.atom-ph"
],
"doi": "10.1063/1.2121610",
"journal_ref": "J. Chem. Phys. 123, 174111 (2005)",
"title": "Information Entropy, Information Distances and Complexity in Atoms",
"url": "https://arxiv.org/abs/quant-ph/0507039"
},
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