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arXiv:1312.4787

Fisher Information and Atomic Structure

K. Ch. Chatzisavvas, Spyros Tserkis, C. P. Panos, Ch. C. Moustakidis

Published Dec 17, 2013• 0 citations
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Abstract

We present a comparative study of several information and statistical complexity measures in order to examine a possible correlation with certain experimental properties of atomic structure. Comparisons are also carried out quantitatively using Pearson correlation coefficient. In particular, we show that Fisher information in momentum space is very sensitive to shell effects, and is directly associated with some of the most characteristic atomic properties, such as atomic radius, ionization energy, electronegativity, and atomic dipole polarizability. Finally we present a relation that emerges between Fisher information and the second moment of the probability distribution in momentum space i.e. an energy functional of interest in (e,2e) experiments.

DOI
10.48550/arxiv.1312.4787

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We present a comparative study of several information and statistical complexity measures in order to examine a possible correlation with certain experimental properties of atomic structure. Comparisons are also carried out quantitatively using Pearson correlation coefficient. In particular, we show that Fisher information in momentum space is very sensitive to shell effects, and is directly associated with some of the most characteristic atomic properties, such as atomic radius, ionization energy, electronegativity, and atomic dipole polarizability. Finally we present a relation that emerges between Fisher information and the second moment of the probability distribution in momentum space i.e. an energy functional of interest in (e,2e) experiments.
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Abstract The classical Fisher information concept is generalized to cover the complex probability amplitudes (wave functions) of quantum mechanics. Its contributions due to the probability and probability‐current densities are identified. General properties of this local information measure are examined and the Schrödinger functional for the kinetic energy is interpreted as the average Fisher information. The information current and source densities are introduced in terms of which the relevant continuity equation is formulated, expressing the local balance of the information content. The superposition principles for the particle probabilities, probability currents, and the Fisher information densities are examined. The interference (nonadditive) contributions to these quantities due to the quantum mechanical mixing of individual states are identified. An illustrative application of using the nonadditive Fisher information of the atomic orbital (AO) resolution in indexing the chemical bond within the 2‐AO model is presented. This AO‐phase sensitive index is capable of distinguishing the bonding, nonbonding, and antibonding electronic states, as do the familiar bond‐orders of quantum chemistry. It is interpreted as a measure of an extra delocalization of electrons due to the bond formation. This is in contrast to the so called quadratic bond‐multiplicity measures and the nonprojected entropy/information concepts of the communication theory of the chemical bond, which both loose the memory about the relative AO‐phases in molecular orbitals, thus failing to distinguish between the bonding and antibonding electron configurations. Finally, the Schrödinger variational principle of quantum mechanics and the related Kohn‐Sham principle of Density‐Functional theory are interpreted as constrained variational principles of the Fisher information contained in the electron probability distributions. They are examples of the Extreme Physical Information principle related to the measurement process. The Fisher‐information principle for the adiabatic (Born‐Oppenheimer) approximation of the molecular quantum mechanics is also examined. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008
We investigate the quantum-information properties of a particle confined by the double Morse potential in position and momentum spaces. The quasi-exact solvability of the model gives analytical expressions for the first two bound states, allowing the corresponding probability densities to be analyzed directly. Shannon entropy, Onicescu energy, Fisher information, statistical complexity, and Fisher-Shannon products are evaluated as functions of the parameter AAA, which controls the transition from a well-separated double well to a merged single-well profile. The position distribution is more delocalized and structurally complex when the double-well character is pronounced, whereas the momentum distribution exhibits the complementary trend. As the wells merge, the ground-state Fisher--Shannon product approaches its Gaussian reference value, whereas the excited state retains stronger non-Gaussian structure.
The internal disorder of hydrogenic Rydberg atoms as contained in their position and momentum probability densities is examined by means of the following information-theoretic spreading quantities: the radial and logarithmic expectation values, the Shannon entropy, and the Fisher information. As well, the complexity measures of Crámer-Rao, Fisher-Shannon, and López Ruiz-Mancini-Calvet types are investigated in both reciprocal spaces. The leading term of these quantities is rigorously calculated by use of the asymptotic properties of the concomitant entropic functionals of the Laguerre and Gegenbauer orthogonal polynomials which control the wavefunctions of the Rydberg states in both position and momentum spaces. The associated generalized Heisenberg-like, logarithmic and entropic uncertainty relations are also given. Finally, application to linear (l = 0), circular (l = n − 1), and quasicircular (l = n − 2) states is explicitly done.
Energy and information are fundamental concepts that play crucial roles in the foundations of science, each contributing to different aspects of our understanding of the natural world. Here we encounter that Fisher' measure is able to link them. We also investigate some interesting relations between Fisher's information, Poisson's distribution, and thermal quantifiers in a grand canonical ensemble. These connections permit one to visualize interesting novel artifacts in statistical mechanics. We clearly see them emerge in discussing the ideal gas. For example, we encounter that the Poisson distribution is intrinsically involved in the physics of the ideal gas, and we are able to give a Fisher-estimation of the difference in informational content between the grand canonical and canonical ensembles.