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arXiv:1009.2687 · AIP conference proceedings

Information Theory of Quantum Systems with some hydrogenic applications

J. S. Dehesa, Daniel Manzano, Pablo Sánchez-Moreno, Rafael J. Yáñez, Ali Mohammad-djafari A, Jean‐François Bercher, Pierre Bessìère

Published Jan 1, 2011• 0 citations
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Abstract

The information‐theoretic representation of quantum systems, which complements the familiar energy description of the density‐functional and wave‐function‐based theories, is here discussed. According to it, the internal disorder of the quantum‐mechanical non‐relativistic systems can be quantified by various single (Fisher information, Shannon entropy) and composite (e.g. Cramer‐Rao, LMC shape and Fisher‐Shannon complexity) functionals of the Schrodinger probability density ρ(r???). First, we examine these concepts and its application to quantum systems with central potentials. Then, we calculate these measures for hydrogenic systems, emphasizing their predictive power for various physical phenomena. Finally, some recent open problems are pointed out.

DOI
10.1063/1.3573614

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The information‐theoretic representation of quantum systems, which complements the familiar energy description of the density‐functional and wave‐function‐based theories, is here discussed. According to it, the internal disorder of the quantum‐mechanical non‐relativistic systems can be quantified by various single (Fisher information, Shannon entropy) and composite (e.g. Cramer‐Rao, LMC shape and Fisher‐Shannon complexity) functionals of the Schrodinger probability density ρ(r???). First, we examine these concepts and its application to quantum systems with central potentials. Then, we calculate these measures for hydrogenic systems, emphasizing their predictive power for various physical phenomena. Finally, some recent open problems are pointed out.
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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.
The entropic perspective on the molecular electronic structure is investigated. Information-theoretic description of electron probabilities is extended to cover the complex amplitudes (wave functions) of quantum mechanics. This analysis emphasizes the entropic concepts due to the phase part of electronic states, which generates the probability current density, thus allowing one to distinguish the information content of states generating the same electron density and differing in their current densities. The classical information measures of Fisher and Shannon, due to the probability/density distributions themselves, are supplemented by the nonclassical terms generated by the wave-function phase or the associated probability current. A complementary character of the Fisher and Shannon information measures is explored and the relationship between these classical information densities is derived. It is postulated to characterize also their nonclassical (phase/current-dependent) contributions. The continuity equations of the generalized information densities are examined and the associated nonclassical information sources are identified. The variational rules involving the quantum-generalized Shannon entropy, which generate the stationary and time-dependent Schrödinger equations from the relevant maximum entropy principles, are discussed and their implications for the system “thermodynamic” equilibrium states are examined. It is demonstrated that the lowest, stationary “thermodynamic” state differs from the true ground state of the system, by exhibiting the space-dependent phase, linked to the modulus part of the wave function, and hence also a nonvanishing probability current.
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Abstract The Shannon entropy (S) and the Fisher Information (I) entropies are investigated for a generalized hyperbolic potential in position and momentum spaces. First, the Schrodinger equation is solved exactly using the Nikiforov‐Uvarov‐Functional Analysis method to obtain the energy spectra and the corresponding wave function. By Fourier transforming the position space wave function, the corresponding momentum wave function was obtained for the low‐lying states corresponding to the ground and first excited states. The positions and momentum of Shannon entropy and Fisher Information entropies were calculated numerically. Finally, the Bialynicki‐Birula and Mycielski and the Stam‐Cramer‐Rao inequalities for the Shannon entropy and Fisher Information entropies, respectively, were tested and were found to be satisfied for all cases considered.
The analytic information theory of quantum systems includes the exact determination of their spatial extension or multidimensional spreading in both position and momentum spaces by means of the familiar variance and its generalization, the power and logarithmic moments, and, more appropriately, the Shannon entropy and the Fisher information. These complementary uncertainty measures have a global or local character, respectively, because they are power-like (variance, moments), logarithmic (Shannon) and gradient (Fisher) functionals of the corresponding probability distribution. Here we explicitly discuss all these spreading measures (and their associated uncertainty relations) in both position and momentum for the main prototype in D-dimensional physics, the hydrogenic system, directly in terms of the dimensionality and the hyperquantum numbers which characterize the involved states. Then, we analyze in detail such measures for s-states, circular states (i.e., single-electron states of highest angular momenta allowed within an electronic manifold characterized by a given principal hyperquantum number), and Rydberg states (i.e., states with large radial hyperquantum numbers n). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010