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arXiv:1408.7056 · Physical Review A

Quantifying Dirac hydrogenic effects via complexity measures

Peter Alexander Bouvrie, Sheila López‐Rosa, J. S. Dehesa

Published Jul 17, 2012• 7 citations
arXivHTMLPDF

Abstract

The primary dynamical Dirac relativistic effects can only be seen in hydrogenic systems without the complications introduced by electron-electron interactions in many-electron systems. They are known to be the contraction towards the origin of the electronic charge in hydrogenic systems and the nodal disappearance (because of the raising of all the nonrelativistic minima) in the electron density of the excited states of these systems. In addition we point out the (largely ignored) gradient reduction of the charge density near and far from the nucleus. In this work we quantify these effects by means of single (Fisher information) and composite [Fisher-Shannon complexity and plane, L\'opez-Ruiz, Mancini, and Calbet (LMC) complexity] information-theoretic measures. While the Fisher information measures the gradient content of the density, the (dimensionless) composite information-theoretic quantities grasp twofold facets of the electronic distribution: The Fisher-Shannon complexity measures the combined balance of the gradient content and the total extent of the electronic charge, and the LMC complexity quantifies the disequilibrium jointly with the spreading of the density in the configuration space. Opposite to other complexity notions (e.g., computational and algorithmic complexities), these two quantities describe intrinsic properties of the system because they do not depend on the context but are functionals of the electron density. Moreover, they are closely related to the intuitive notion of complexity because they are minimum for the two extreme (or least complex) distributions of perfect order and maximum disorder.

DOI
10.1103/physreva.86.012507

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The primary dynamical Dirac relativistic effects can only be seen in hydrogenic systems without the complications introduced by electron-electron interactions in many-electron systems. They are known to be the contraction towards the origin of the electronic charge in hydrogenic systems and the nodal disappearance (because of the raising of all the nonrelativistic minima) in the electron density of the excited states of these systems. In addition we point out the (largely ignored) gradient reduction of the charge density near and far from the nucleus. In this work we quantify these effects by means of single (Fisher information) and composite [Fisher-Shannon complexity and plane, L'opez-Ruiz, Mancini, and Calbet (LMC) complexity] information-theoretic measures. While the Fisher information measures the gradient content of the density, the (dimensionless) composite information-theoretic quantities grasp twofold facets of the electronic distribution: The Fisher-Shannon complexity measures the combined balance of the gradient content and the total extent of the electronic charge, and the LMC complexity quantifies the disequilibrium jointly with the spreading of the density in the configuration space. Opposite to other complexity notions (e.g., computational and algorithmic complexities), these two quantities describe intrinsic properties of the system because they do not depend on the context but are functionals of the electron density. Moreover, they are closely related to the intuitive notion of complexity because they are minimum for the two extreme (or least complex) distributions of perfect order and maximum disorder.
Relativistic effects in one-particle densities of hydrogenic systems are quantified by means of global and local density functionals: the Jensen-Shannon and the Jensen-Fisher divergences, respectively. The Schr\"odinger and Dirac radial densities are compared, providing complementary results in position and momentum spaces. While the electron cloud gets compressed towards the origin in the Dirac case, the momentum density spreads out over its domain, and the raising of minima in position space does not occur in the momentum space. Regarding the dependence on the nuclear charge and the state quantum numbers for all divergences here considered, as well as their mutual interconnection, accurate powerlike laws $y\ensuremath{\approx}C{x}^{a}$ are found systematically. The parameters C,a{C,a}C,a defining the respective dependences are extremely sensitive to the closeness of the system to the ground and/or the circular state. Particularly interesting are the analyses of (i) the plane subtended by the Jensen-Shannon and Jensen-Fisher divergences, in a given space (position or momentum), and (ii) either of the above two divergences in the position-momentum plane. These kinds of results show the complementary role of global and local divergences and that of both conjugate spaces.
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.
In this work, we explore the (inequality-type) properties of the monotone complexity-like measures of the internal complexity (disorder) of multidimensional non-relativistic electron systems subject to a central potential. Each measure quantifies the combined balance of two spreading facets of the electron density of the system. We show that the hyperspherical symmetry (i.e., the multidimensional spherical symmetry) of the potential allows Cramér–Rao, Fisher–Shannon, and Lopez-Ruiz, Mancini, Calbet–Rényi complexity measures to be expressed in terms of the space dimensionality and the hyperangular quantum numbers of the electron state. Upper bounds, mutual complexity relationships, and complexity-based uncertainty relations of position–momentum type are also found by means of the electronic hyperangular quantum numbers and, at times, the Heisenberg–Kennard relation. We use a methodology that includes a variational approach with a covariance matrix constraint and some algebraic linearization techniques of hyperspherical harmonics and Gegenbauer orthogonal polynomials.
The internal disorder of the two-dimensional confined hydrogenic atom is numerically studied in terms of the confinement radius for the 1 s , 2 s , 2 p and 3 d quantum states by means of the statistical Crámer-Rao complexity measure. First, the confinement dependence of the variance and the Fisher information of the position and momentum spreading of its electron distribution are computed and discussed. Then, the Crámer-Rao complexity measure (which quantifies the combined balance of the charge concentration around the mean value and the gradient content of the electron distribution) is investigated in position and momentum spaces. We found that confinement does disentangle complexity of the system for all quantum states by means of this two component measure.
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.
The Cramér-Rao, Fisher-Shannon and LMC shape complexity measures have been recently shown to play a relevant role to study the internal disorder of finite many-body systems (e.g., atoms, molecules, nuclei). They highlight amongst the bunch of complexities appeared in the literature by their mathematical simplicity and transparent physical interpretation. They are composed by two spreading measures (variance, Fisher information and Shannon entropies) of the single-particle probability density of the systems. Here we discuss the physico-mathematical knowledge of these two-component complexities for hydrogenic systems with standard (D=3D = 3D=3) and non-standard dimensionalities. These systems include not only the hydrogen atom and its isoelectronic series but also a large diversity of quantum systems such as, e.g. exotic atoms, antimatter atoms, some qubits systems and Rydberg atoms, ions and molecules.