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International Journal of Quantum Chemistry

The Shannon entropy of high‐dimensional hydrogenic and harmonic systems

J. S. Dehesa, Elena Dmitrievna Belega, I. V. Toranzo, Alexander Ivanovich Aptekarev

Published May 20, 2019• 33 citations
Publisher

Abstract

Abstract There exists an increasing interest on the dimensionality dependence of the entropic properties for the stationary states of the multidimensional quantum systems in order to contribute to its emergent informational representation, which extends and complements the standard energetic representation. Nowadays, this is specially so for high‐dimensional systems as they have been recently shown to be very useful in both scientific and technological fields. In this work, the Shannon entropy of the discrete stationary states of the high‐dimensional harmonic (ie, oscillator‐like) and hydrogenic systems is analytically determined in terms of the dimensionality, the potential strength, and the state's hyperquantum numbers. We have used an information‐theoretic methodology based on the asymptotics of some entropy‐like integral functionals of the orthogonal polynomials and hyperspherical harmonics which control the wave functions of the quantum states, when the polynomial parameter is very large; this is basically because such a parameter is a linear function of the system's dimensionality. Finally, it is shown that the Shannon entropy of the D‐dimensional harmonic and hydrogenic systems has a logarithmic growth rate of the type D log D when D → ∞.

DOI
10.1002/qua.25977

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Abstract There exists an increasing interest on the dimensionality dependence of the entropic properties for the stationary states of the multidimensional quantum systems in order to contribute to its emergent informational representation, which extends and complements the standard energetic representation. Nowadays, this is specially so for high‐dimensional systems as they have been recently shown to be very useful in both scientific and technological fields. In this work, the Shannon entropy of the discrete stationary states of the high‐dimensional harmonic (ie, oscillator‐like) and hydrogenic systems is analytically determined in terms of the dimensionality, the potential strength, and the state's hyperquantum numbers. We have used an information‐theoretic methodology based on the asymptotics of some entropy‐like integral functionals of the orthogonal polynomials and hyperspherical harmonics which control the wave functions of the quantum states, when the polynomial parameter is very large; this is basically because such a parameter is a linear function of the system's dimensionality. Finally, it is shown that the Shannon entropy of the D‐dimensional harmonic and hydrogenic systems has a logarithmic growth rate of the type D log D when D → ∞.
Abstract The entropic uncertainty measures of the multidimensional hydrogenic states quantify the multiple facets of the spatial delocalization of the electronic probability density of the system. The Shannon entropy is the most adequate uncertainty measure to quantify the electronic spreading and to mathematically formalize the Heisenberg uncertainty principle, partially because it does not depend on any specific point of their multidimensional domain of definition. In this work, the radial and angular parts of the Shannon entropies for all the discrete stationary states of the multidimensional hydrogenic systems are obtained from first principles; that is, they are given in terms of the states' principal and magnetic hyperquantum numbers ( n , μ 1 , μ 2 , …, μ D− 1 ), the system's dimensionality D and the nuclear charge Z in an analytical, compact form. Explicit expressions for the total Shannon entropies are given for the quasi‐spherical states, which conform to a relevant class of specific states of the D ‐dimensional hydrogenic system characterized by the hyperquantum numbers μ 1 = μ 2 … = μ D− 1 = n − 1, including the ground state.
Abstract The Shannon entropy, the desequilibrium and their generalizations (Rényi and Tsallis entropies) of the three‐dimensional single‐particle systems in a spherically symmetric potential V(r) can be decomposed into angular and radial parts. The radial part depends on the analytical form of the potential, but the angular part does not. In this article, we first calculate the angular entropy of any central potential by means of two analytical procedures. Then, we explicitly find the dominant term of the radial entropy for the highly energetic (i.e., Rydberg) stationary states of the oscillator‐like systems. The angular and radial contributions to these entropic measures are analytically expressed in terms of the quantum numbers which characterize the corresponding quantum states and, for the radial part, the oscillator strength. In the latter case, we use some recent powerful results of the information theory of the Laguerre polynomials and spherical harmonics which control the oscillator‐like wavefunctions.
The D-dimensional harmonic system (i.e., a particle moving under the action of a quadratic potential) is, together with the hydrogenic system, the main prototype of the physics of multidimensional quantum systems. In this work, we rigorously determine the leading term of the Heisenberg-like and entropy-like uncertainty measures of this system as given by the radial expectation values and the Rényi entropies, respectively, at the limit of large D. The associated multidimensional position-momentum uncertainty relations are discussed, showing that they saturate the corresponding general ones. A conjecture about the Shannon-like uncertainty relation is given, and an interesting phenomenon is observed: the Heisenberg-like and Rényi-entropy-based equality-type uncertainty relations for all of the D-dimensional harmonic oscillator states in the pseudoclassical ( D → ∞ ) limit are the same as the corresponding ones for the hydrogenic systems, despite the so different character of the oscillator and Coulomb potentials.
The various facets of the internal disorder of quantum systems can be described by means of the Rényi entropies of their single-particle probability density according to modern density functional theory and quantum information techniques. In this work, we first show the lower and upper bounds for the Rényi entropies of general and central-potential quantum systems, as well as the associated entropic uncertainty relations. Then, the Rényi entropies of multidimensional oscillator and hydrogenic-like systems are reviewed and explicitly determined for all bound stationary position and momentum states from first principles (i.e., in terms of the potential strength, the space dimensionality and the states's hyperquantum numbers). This is possible because the associated wavefunctions can be expressed by means of hypergeometric orthogonal polynomials. Emphasis is placed on the most extreme, non-trivial cases corresponding to the highly excited Rydberg states, where the Rényi entropies can be amazingly obtained in a simple, compact, and transparent form. Powerful asymptotic approaches of approximation theory have been used when the polynomial's degree or the weight-function parameter(s) of the Hermite, Laguerre, and Gegenbauer polynomials have large values. At present, these special states are being shown of increasing potential interest in quantum information and the associated quantum technologies, such as e.g., quantum key distribution, quantum computation, and quantum metrology.
High dimensional atomic states play a relevant role in a broad range of quantum fields, ranging from atomic and molecular physics to quantum technologies. The D-dimensional hydrogenic system (i.e., a negatively-charged particle moving around a positively charged core under a Coulomb-like potential) is the main prototype of the physics of multidimensional quantum systems. In this work, we review the leading terms of the Heisenberg-like (radial expectation values) and entropy-like (Rényi, Shannon) uncertainty measures of this system at the limit of high D. They are given in a simple compact way in terms of the space dimensionality, the Coulomb strength and the state’s hyperquantum numbers. The associated multidimensional position–momentum uncertainty relations are also revised and compared with those of other relevant systems.
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