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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 spreading of the stationary states of the multidimensional single-particle systems with a central potential is quantified by means of Heisenberg-like measures (radial and logarithmic expectation values) and entropy-like quantities (Fisher, Shannon, Rényi) of position and momentum probability densities. Since the potential is assumed to be analytically unknown, these dispersion and information-theoretical measures are given by means of inequality-type relations which are explicitly shown to depend on dimensionality and state’s angular hyperquantum numbers. The spherical-symmetry and spin effects on these spreading properties are obtained by use of various integral inequalities (Daubechies–Thakkar, Lieb–Thirring, Redheffer–Weyl, ...) and a variational approach based on the extremization of entropy-like measures. Emphasis is placed on the uncertainty relations, upon which the essential reason of the probabilistic theory of quantum systems relies.

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. [ABSTRACT FROM AUTHOR]

In this work, the one-parameter Fisher–Rényi measure of complexity for general d-dimensional probability distributions is introduced and its main analytic properties are discussed. Then, this quantity is determined for the hydrogenic systems in terms of the quantum numbers of the quantum states and the nuclear charge.

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. [ABSTRACT FROM AUTHOR]

In this work, the one-parameter Fisher-Rényi measure of complexity for general d-dimensional probability distributions is introduced and its main analytic properties are discussed. Then, this quantity is determined for the hydrogenic systems in terms of the quantum numbers of the quantum states and the nuclear charge. [ABSTRACT FROM AUTHOR]

An information-theoretical complexity analysis of the SN2 exchange reaction for CH3Cl + F- is performed in both position and momentum spaces by means of the following composite functionals of the one-particle density: D-L and I-J planes and Fisher-Shannon's (FS) and López-Ruiz-Mancini-Calbet (LMC) shape complexities. It was found that all the chemical concepts traditionally assigned to elementary reactions such as the breaking/forming regions (B-B/F), the charge transfer/reorganization and the charge repulsion can be unraveled from the phenomenological analysis performed in this study through aspects of localizability, uniformity and disorder associated with the information-theoretical functionals. In contrast, no energy-based functionals can reveal the above mentioned chemical concepts. In addition, it is found that the TS critical point for this reaction does not show any chemical meaning (other than the barrier height) as compared with the concurrent processes revealed by the information-theoretical analysis. Instead, it is apparent from this study that a maximum delocalized state could be identified in the transition region which is associated to the charge transfer process as a new concurrent phenomenon associated with the charge transfer region (CT) for the ion-complex is identified. Finally it is discussed why most of the chemical features of interest (e.g., CT, B-B/F) are only revealed when some information-theoretic properties are taken into account, such as localizability, uniformity and disorder. [ABSTRACT FROM AUTHOR]