Position and momentum information‐theoretic measures of the pseudoharmonic potential

In this study, the information‐theoretic measures in both the position and momentum spaces for the pseudoharmonic potential using Fisher information, Shannon entropy, Renyi entropy, Tsallis entropy, and Onicescu information energy are investigated analytically and numerically. The results obtained are applied to some diatomic molecules. The Renyi and Tsallis entropies are analytically obtained in position space using Srivastava–Niukkanen linearization formula in terms of the Lauricella hypergeometric function. Also, they are obtained in the momentum space in terms of the multivariate Bell polynomials of Combinatorics. We observed that the Fisher information increases with n in both the position and momentum spaces, but decreases with for all the diatomic molecules considered. The Shannon entropy also increases with increasing n in the position space and decreases with increasing . The variations of the Renyi and Tsallis entropies with are also discussed. The exact and numerical values of the Onicescu information energy are also obtained, after which the ratio of information‐theoretic impetuses to lengths for Fisher, Shannon, and Renyi are obtained. © 2015 Wiley Periodicals, Inc.     

密度泛函活性理论中的Rényi熵, Tsallis熵和Onicescu信息能

根据密度泛函理论,分子的电子密度确定了该体系基态下的所有性质,其中包括结构和反应活性.如何运用电子密度泛函有效地预测分子反应活性仍然是一个有待解决的难题.密度泛函活性理论(DFRT)倾力打造这样一个理论和概念架构,使得运用电子密度以及相关变量准确地预测分子的反应特性成为可能.信息理论方法的香农熵和费舍尔信息就是这样的密度泛函,研究表明,它们均可作为反应活性的有效描述符.本文将在DFRT框架中介绍和引进三个密切相关的描述符, Rényi熵、Tsallis熵和Onicescu信息能.我们准确地计算了它们在一些中性原子和分子中的数值并讨论了它们随电子数量和电子总能量的变化规律.此外,以第二阶Onicescu信息能为例,在分子和分子中的原子两个层面上,系统地考察了其随乙烷二面角旋转的变化模式.这些新慨念的引入将为我们深入洞察和预测分子的结构和反应活性提供额外的描述工具.     

Theoretic quantum information entropies for the generalized hyperbolic potential

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.     

Quantum information entropy of modified Hylleraas plus exponential Rosen Morse potential and squeezed states

In this article, some information theoretic concepts are analyzed for modified Hylleraas plus exponential Rosen Morse potential in position and momentum space. The angular and radial contributions of the information density are graphically demonstrated for different states. The entropy densities have asymmetric shape which depends on the values of quantum numbers. The information entropy is analytically obtained for ground state of the potential whereas the numerical calculations have been performed for the higher states and Bialynicki‐Birula and Mycielski inequality is tested for various states using different parameters of the potential. It is shown that the information entropy is reduced, both in position and momentum space, for careful selection of some parameters. Further, it is found that there exist eigenstates exhibiting squeezing in information entropy of modified Hylleraas plus exponential Rosen Morse and Eckart potential. Interestingly, in case of Eckart potential, the squeezed states are obtained in position as well as momentum space and are attempted to saturate for some values of the parameters.     

Entropic functionals of Laguerre polynomials and complexity properties of the half‐line Coulomb potential

The stationary states of the half‐line Coulomb potential are described by quantum‐mechanical wavefunctions, which are controlled by the Laguerre polynomials L(x). Here, we first calculate the qth‐order frequency or entropic moments of this quantum system, which is controlled by some entropic functionals of the Laguerre polynomials. These functionals are shown to be equal to a Lauricella function F(${1 \over q}$ ,…,,${1 \over q}$ ,1) by use of the Srivastava‐Niukkanen linearization relation of Laguerre polynomials. The resulting general expressions are applied to obtain the following information‐theoretic quantities of the half‐line Coulomb potential: disequilibrium, Renyi and Tsallis entropies. An alternative and simpler expression for the linear entropy is also found by means of a different method. Then, the Shannon entropy and the LMC shape complexity of the lowest and highest (Rydberg) energetic states are explicitly given; moreover, sharp information‐theoretic‐based upper bounds to these quantities are found for general physical states. These quantities are numerically discussed for the ground and various excited states. Finally, the uncertainty measures of the half‐line Coulomb potential given by the information‐theoretic lengths are discussed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

On the relationship between one-electron potential and densities of Fisher information and Shannon entropy

It is shown that there is an analytical relationship between the one-electron potential (OEP) and the densities of Shannon entropy and the two forms of the Fisher information. Moreover, following the relationship between OEP and the quantum potentials in many electron systems we found that the local quantum potentials can also be related to the information theoretic measures.     

Entropic measures of Rydberg‐like harmonic states

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.     

Information theoretical measures from cumulative and survival densities in quantum systems

Entropic uncertainty and statistical correlation measures, based on survival and cumulative densities, are explored in some representative quantum systems. We illustrate how the cumulative residual entropy in the quantum well system recovers the correct classical behavior for larger quantum numbers while the Shannon entropy does not. Two interacting and noninteracting oscillators are used to examine two‐particle entropies and their related correlation measures. The joint cumulative residual entropy does distinguish between symmetric and antisymmetric wave functions in interacting systems as the interaction is turned on. The joint Shannon entropy does not distinguish between the symmetries even in the presence of interaction. Conversely, the joint Shannon entropy and joint cumulative residual entropy are both unable to distinguish between the symmetries for certain states of the noninteracting oscillators. As measures of statistical correlation, the mutual information and the cross cumulative residual entropy yield similar behaviors as a function of the strength of the interparticle interaction.     

Shannon entropy and Fisher information for screened Kratzer potential

In this paper, Shannon entropy and Fisher information is studied for the screened Kratzer potential model and compared with the screened Coulomb in three dimensions. Our results showed similar higher-order characteristic behavior for position and momentum space. Our numerical results showed that increases in the accuracy of predicting particle location occurred in the position space. Our result shows that the sum of the position and momentum entropies satisfies the lower-bound Berkner, Bialynicki-Birula, and Mycieslki inequality. The Stam-Cramer-Rao inequalities relation for Fisher information and the expectation values were also satisfied for the different eigenstates.     

Benchmark values of Shannon entropy for spherically confined hydrogen atom

The information‐theoretic measure of confined hydrogen atom has been investigated extensively in the literature. However, most of them were focused on the ground state and accurate values of information entropies, such as Shannon entropy, for confined hydrogen are still not determined. In this work, we establish the benchmark results of the Shannon entropy for confined hydrogen atom in a spherical impenetrable sphere, in both position and momentum spaces. This is done by examining the bound state energies, the normalization of wave functions, and the scaling property with respect to isoelectronic hydrogenic ions. The angular and radial parts of Shannon entropy in two conjugate spaces are provided in detail for both free and confined hydrogen atom in ground and several excited states. The entropies in position space decrease logarithmically with decreasing the size of confinement, while those in momentum space increase logarithmically. The Shannon entropy sum, however, approaches to finite values when the confinement radius closes to zero. It is also found that the Shannon entropy sum shares same trend for states with similar density distributions. Variations of entropy for nodeless bound states are significantly distinct form those owning nodes when changing the confinement radius.     

Information‐entropic measures in free and confined hydrogen atom

Shannon entropy (S), Rényi entropy (R), Tsallis entropy (T), Fisher information (I), and Onicescu energy (E) have been explored extensively in both free H atom (FHA) and confined H atom (CHA). For a given quantum state, accurate results are presented by employing respective exact analytical wave functions in r space. The p‐space wave functions are generated from respective Fourier transforms—for FHA these can be expressed analytically in terms of Gegenbauer polynomials, whereas in CHA these are computed numerically. Exact mathematical expressions of , are derived for circular states of a FHA. Pilot calculations are done taking order of entropic moments (α, β) as in r and p spaces. A detailed, systematic analysis is performed for both FHA and CHA with respect to state indices n, l, and with confinement radius (r_c) for the latter. In a CHA, at small r_c, kinetic energy increases, whereas decrease with growth of n, signifying greater localization in high‐lying states. At moderate r_c, there exists an interplay between two mutually opposing factors: (i) radial confinement (localization) and (ii) accumulation of radial nodes with growth of n (delocalization). Most of these results are reported here for the first time, revealing many new interesting features. Comparison with literature results, wherever possible, offers excellent agreement.     

Information distance analysis of molecular electron densities

The information‐theoretic basis of the Hirshfeld partitioning of the molecular electronic density into the densities of the “stockholder” atoms‐in‐molecules (AIM) is summarized. It is argued that these AIM densities minimize both the directed divergence (Kullback–Leibler) and divergence (Kullback) measures of the entropy deficiency between the AIM and their free atom analogs of the promolecule. The local equalization of the information distance densities of the Hirshfeld components, at the local value of the corresponding global entropy deficiency density, is outlined and several approximate relations are established between the alternative local measures of the missing information and the familiar function of a difference between the molecular and promolecule densities. Various global (of the system as a whole) and atomic measures of the entropy deficiency or the displacements relative to the isoelectronic promolecule, defined for densities or probabilities (shape functions) in both the local resolution and the Hirshfeld AIM discretization, are introduced and tested. This analysis is performed also for the valence electron (frozen‐core) approximation. Illustrative results for representative linear molecules, including diatomics, triatomics, and tetraatomics, are reported. They are interpreted as complementary characteristics of changes in the net AIM charge distribution and of the displacements in the information content of the electron distributions of bonded atoms. These numerical results confirm the overall similarity of the stockholder AIM to their free atom analogs and reflect the information displacements due to the AIM polarization and charge transfer in molecules. They also demonstrate the semiquantitative nature of the approximate relations established between the entropy deficiency densities and the related functions involving the density difference function. This development extends the range of interpretations based on the density difference diagrams into probing the associated information displacements in a molecule accompanying the formation of the chemical bonds. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002     

Benchmark calculations of Rényi,Tsallis entropies,and Onicescu information energy for ground state helium using correlated Hylleraas wave functions

Accurate values of physical quantities serve as the stepping stone for further researches. Consequently, we provide benchmark values of Shannon, Rényi, Tsallis entropies, and Onicescu information energy for ground state helium. With the highly correlated Hylleraas wave functions, our calculations fully considered the effect of electron correlation. Presented numerical results converge with increasing size of basis set, fulfill analytic relations between the quantities, and satisfactorily agree with those in the literature. In particular, we present these information-theoretic quantities with high accuracy, and it is believed that the reported data would be a valuable reference for further research on information-theoretic quantities of atomic and molecular systems.     

Predominant Information Quality Scheme for the Essential Amino Acids: An Information‐Theoretical Analysis

In this work we undertake a pioneer information‐theoretical analysis of 18 selected amino acids extracted from a natural protein, bacteriorhodopsin (1C3W). The conformational structures of each amino acid are analyzed by use of various quantum chemistry methodologies at high levels of theory: HF, M062X and CISD(Full). The Shannon entropy, Fisher information and disequilibrium are determined to grasp the spatial spreading features of delocalizability, order and uniformity of the optimized structures. These three entropic measures uniquely characterize all amino acids through a predominant information‐theoretic quality scheme (PIQS), which gathers all chemical families by means of three major spreading features: delocalization, narrowness and uniformity. This scheme recognizes four major chemical families: aliphatic (delocalized), aromatic (delocalized), electro‐attractive (narrowed) and tiny (uniform). All chemical families recognized by the existing energy‐based classifications are embraced by this entropic scheme. Finally, novel chemical patterns are shown in the information planes associated with the PIQS entropic measures.     

Information entropies of many-electron systems

The Boltzmann–Shannon (BS ) information entropy S_ρ = ∫ ρ(r)log ρ(r)dr measures the spread or extent of the one-electron density ρ(r), which is the basic variable of the density function theory of the many electron systems. This quantity cannot be analytically computed, not even for simple quantum mechanical systems such as, e.g., the harmonic oscillator (HO ) and the hydrogen atom (HA ) in arbitrary excited states. Here, we first review (i) the present knowledge and open problems in the analytical determination of the BS entropies for the HO and HA systems in both position and momentum spaces and (ii) the known rigorous lower and upper bounds to the position and momentum BS entropies of many-electron systems in terms of the radial expectation values in the corresponding space. Then, we find general inequalities which relate the BS entropies and various density functionals. Particular cases of these results are rigorous relationships of the BS entropies and some relevant density functionals (e.g., the Thomas–Fermi kinetic energy, the Dirac–Slater exchange energy, the average electron density) for finite many-electron systems. © 1995 John Wiley & Sons, Inc.     

A relationship between atomic correlation energy of neutral atoms and generalized entropy

In a previous article, hereafter named as Paper I, we have showed a relationship between atomic correlation energy of neutral atoms with 2 < Z < 29 and Tsallis entropy. In this article, we generalize this relation showing the link between the atomic correlation energy and a general form of entropy obtained from deformed algebra. The results evidence the role of both q and Δ parameters of the general entropy, in terms of contribution of the long‐range interactions in the correlation energy. The q and Δ values, obtained as best fit of the atomic correlation energies 2 < Z < 29, indicate that this general form of entropy reduces to the Tsallis one, reproducing well the trend of the correlation energy for low Z. Moreover, as a consequence of these values of the parameters, the state atomic wave function is more localized with respect to the wave function calculated in the limit of Shannon entropy. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Shannon information entropy for a hyperbolic double‐well potential

We use the ansatz method to obtain the symmetric and antisymmetric solutions of a hyperbolic double‐well potential by solving the Heun differential equation. The Shannon entropy is studied. The position S_x and momentum S_p information entropies for the low‐lying two states N = 1, 2 are calculated. Some interesting features of the information entropy densities ρ_s(x) and ρ_s(p) as well as the probability density ρ(x) are demonstrated. We find that ρ(x) is equal or greater than 1 at positions for the allowed potential‐depth values of U₀ = 595.84 (symmetric case) and U₀ = 1092.8 (antisymmetric case). This arises from the fact that most of the density is less than 1, the curve has to rise higher than 1 to have a total area of 1 as required for all probability distributions. We find that the position information entropy S_x decreases with the potential strength but the momentum entropy S_p is contrary to the S_x. The Bialynicki‐Birula–Mycielski inequality is also tested and found to hold for these cases. © 2015 Wiley Periodicals, Inc.