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Entropy

Shannon Entropy in Configuration Space for Ni-Like Isoelectronic Sequence

Jian-Jie Wan, Na Guo

Published Dec 25, 2019• 8 citations
Publisher

Abstract

Discrete Shannon entropy was introduced in view of the mathematical properties of multiconfiguration methods and then used to interpret the information in atomic states expressed by the multiconfiguration Dirac-Hartree-Fock wavefunction for Ni-like isoelectronic sequence. Moreover, the relationship between the concepts, including sudden change of Shannon entropy, information exchange, eigenlevel anticrossing, and strong configuration interaction, was clarified by induction on the basis of the present calculation of the energy structure for Ni-like isoelectronic sequence. It was found that there is an interesting connection between the change of Shannon entropies and eigenlevel anticrossings, along with the nuclear charge Z, which is helpful to conveniently locate the position of eigenlevel anticrossings and information exchanging and understand them from the point of view of information, besides the traditional physical concepts. Especially, it is concluded that in a given configuration space eigenlevel anticrossing is a sufficient and necessary condition for the sudden change of Shannon entropy, which is also a sufficient condition for information exchange.

DOI
10.3390/e22010033

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Discrete Shannon entropy was introduced in view of the mathematical properties of multiconfiguration methods and then used to interpret the information in atomic states expressed by the multiconfiguration Dirac-Hartree-Fock wavefunction for Ni-like isoelectronic sequence. Moreover, the relationship between the concepts, including sudden change of Shannon entropy, information exchange, eigenlevel anticrossing, and strong configuration interaction, was clarified by induction on the basis of the present calculation of the energy structure for Ni-like isoelectronic sequence. It was found that there is an interesting connection between the change of Shannon entropies and eigenlevel anticrossings, along with the nuclear charge Z, which is helpful to conveniently locate the position of eigenlevel anticrossings and information exchanging and understand them from the point of view of information, besides the traditional physical concepts. Especially, it is concluded that in a given configuration space eigenlevel anticrossing is a sufficient and necessary condition for the sudden change of Shannon entropy, which is also a sufficient condition for information exchange.
Atomic information entropies are computed from configuration interaction wavefunctions for members of the lithium isoelectronic series. For each member of the series, a sequence of wavefunctions built from increasingly larger basis sets is generated which satisfies a density convergence criterion, and exhibits a monotonic behaviour with respect to the density generated from the wavefunctions. Studies of the behaviour of the entropies along a sequence for a particular atom includes trends which have been shown to be present at the Hartree-Fock level. Results suggest that the position and momentum entropies are sensitive to small changes in density and thus can be useful indicators of the quality of the density. The sum of the entropies is also shown to be a useful indicator when density differences are larger. The nature of the information entropy-energy relationship is examined.
The Fisher-Shannon plane which embodies the Fisher information measure in conjunction with the Shannon entropy is tested in its ability to quantify and compare the informational behavior of the process of atomic ionization. We report the variation of such an information measure and its constituents for a comprehensive set of neutral atoms, and their isoelectronic series including the mononegative ions, using the numerical data generated on 320 atomic systems in position, momentum, and product spaces at the Hartree-Fock level. It is found that the Fisher-Shannon plane clearly reveals shell-filling patterns across the periodic table. Compared to position space, a significantly higher resolution is exhibited in momentum space. Characteristic features in the Fisher-Shannon plane accompanying the ionization process are identified, and the physical reasons for the observed patterns are described.
Fisher information is calculated for the ground state of He-isoelectronic series, in position ([Formula: see text]) space. The results are given and discussed as a function of the nuclear charge (Z) and the screening parameter (λ) in the case study of Yukawa potential. Simple and explicit one-, two-, and three-correlated terms of Hylleraas wave function are used to focus on extracting the most characteristic physical features of the results. The numerical values of Fisher information are given in 1- and 2-electron charge densities, and their ratio of 2- to 1-electron densities results are defined and analyzed. To enable a comparison with others, the Fisher–Shannon information products, which measure the electron–electron correlation strength, are calculated in 1-electron density. The calculations of Fisher information, the ratio, and the Shannon-information products for two-electron systems in the presence of Yukawa potential are carried out for the first time in this study.
Pair density Shannon information measures and their NNN-dependent behaviour in diatomic molecular systems
Pair density Shannon entropies and mutual information in position and in momentum space are calculated for two series of homonuclear and heteronuclear diatomic molecules using Hartree-Fock wave functions. The pair density entropy sum increases with the quality of the basis set. Mutual information, a measure of statistical correlation, is seen to be smaller in momentum space as compared to position space. The interpretation is that the momentum pair density is closer than the position pair density to a Hartree-like reference. The NNN-dependent behaviours of the entropy and mutual information sums are examined by fitting the data to three different model behaviours. Results show that these models are capable of representing the molecular data in differing degrees. The parameters obtained from a particular model are relatively constant across different chemical series. This adds evidence to the argument of a universal NNN-dependent behaviour of the entropy sums.
The concept of entropy rst arose in the study of thermodynamics and statistical me- chanics. In information theory the so-called Shannon entropy plays a signi cant role, which measures how much information we gain, on average, when we learn the value of a random variable. An alternative interpretation is that the entropy of the random variable quanti es the amount of uncertainty about the random variable before we learn its value. The concept was introduced by Claude E. Shannon in his 1948 paper "A Mathematical Theory of Communication". In the rst part of the present work we consider this fundamental measure of information and show some of its properties, such as non-negativity. The relative entropy or the Kullback-Leibler divergence is a very useful measure of the distance between two prob- ability distributions. After introducing its de nition and other notions (joint entropy, conditional entropy or mutual information) we can prove additional assertions about the Shannon entropy and present statements about the relations between the above men- tioned quantities. In quantum information theory, there is a quantity, namely von Neumann entropy, which corresponds to Shannon entropy and originates from it. In the section Von Neu- mann entropy we will introduce this quantity which is a continuous functional on the states, or on their mathematical representatives, the density operators, and it ful ls in- equalities such as subadditivity and strong subaddititvity. Just as with the Shannon entropy, it is extremely useful to de ne a quantum version of the relative entropy, which is one of the most important numerical quantities appearing in quantum information theory. It is used as a measure of distinguishability between quantum states. Among others its properties are jointly convexity, monotonicity which are speci cally convenient. Transformations on structures which preserve operations, quantities or relations among elements appear in many areas of mathematics. These are the so-called preservers which show up also in physics and even in chemistry where they are usually called symmetries. Therefore, the study of preserver transformations is an important area of research. The third section of this work is based on a paper, in which Lajos Molnár described the structure every bijective map on the space of all density operators on a given Hilbert space, which preserves the relative entropy. This result is closely related to Wigner's famous theorem on the form of quantum mechanical symmetry transformations. The above theorem of Molnár can be extended into two directions. On the one hand, the result holds also in the case when the transformation under consideration acts on the space of all positive semide nite operators not only on density operators (i.e., we omit the condition of unit trace). On the other hand the statement remains valid even if we omit the strongly restrictive condition that the transformation is bijective. The second result is a joint work with Prof. Lajos Molnár which appeared in the journal Linear Algebra and Its Applications.
This work presents analytical and numerical results for the position- and momentum-space information entropies, of the 1s 2 -state of helium-like ions, using different interaction potentials. The potentials that we used are the Yukawa potential (YP), and the exponential-cosine-screened Coulomb potential (ECSCP). The investigated studies allow us to relate the position-space information with the momentum-space information of Shannon and Fisher, as well as Shannon entropy power, and the Fisher-Shannon information product, through different famous relations. The calculation is done using the one-electron charge density of entangled two-parameter wave function. On one hand, the results that are presented for ten members in the helium isoelectronic sequence demonstrate with precision the effect of correlation on bare charge distributions. On the other hand, it leads to some very important results for both the correlated and uncorrelated values of the informatic entropies. Analytical formula for the momentum-space information entropies are given. The effect of the nuclear charge and the screening parameter on the information expressions has been studied for both potentials. Detailed computational and numerical values and characteristics of these information quantities, as a function of the screening parameter, are reported here for the first time. New inequality has been proposed with Fisher’s total value to measure the correlation of two electrons.