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Molecular Physics

Wave vector, local momentum and local coordinate from the perspective of information theory

Mojtaba Alipour

Published Feb 21, 2013• 10 citations
Publisher

Abstract

In the context of informational analysis of atomic and molecular systems, the connection between local quantum observables and information measures is of interest. In this paper, analytical relationships for the imaginary part of the total local momentum (coordinate) in terms of information theoretic measures have been established. Moreover, on the basis of another scheme in which the relationship among densities of information energy, Shannon entropy and Fisher information has been proposed [M. Alipour and A. Mohajeri, Mol. Phys. 110, 403 (2012)], the general formulae for the imaginary part of the total local momentum and the corresponding variance are expressed. The presented proof may be viewed in light of the relation between the local wave vector and the information energy density. Through this study, another noteworthy application of information theory is highlighted.

DOI
10.1080/00268976.2013.777814

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In the context of informational analysis of atomic and molecular systems, the connection between local quantum observables and information measures is of interest. In this paper, analytical relationships for the imaginary part of the total local momentum (coordinate) in terms of information theoretic measures have been established. Moreover, on the basis of another scheme in which the relationship among densities of information energy, Shannon entropy and Fisher information has been proposed [M. Alipour and A. Mohajeri, Mol. Phys. 110, 403 (2012)], the general formulae for the imaginary part of the total local momentum and the corresponding variance are expressed. The presented proof may be viewed in light of the relation between the local wave vector and the information energy density. Through this study, another noteworthy application of information theory is highlighted.
The article intertwines the study of wave packet dynamics with information-theoretic measurements in one dimensional (D =1) system. A localized wave packet at time t=0 has been considered here and its change at later instant of time t is calculated for the position space wave function. The momentum space wave function is obtained by taking the Fourier transform of the position space wave function at time t= 0 . These wave functions are then employed to construct the wave packet's respective probability densities in position and momentum space, and later have been used to compute the corresponding position and momentum space Shannon (S) and Fisher information (I) entropies. It has been observed that although the Shannon and Fisher information entropies explicitly depend on the standard deviation, neither the Shannon entropy sum nor the product of Fisher information entropies is. Moreover, for D dimensional systems, the computed values of the Shannon and Fisher entropies are found to satisfy the lower bounds of the Bialynicki-Birula and Myceilski (BBM) inequality relation and the Stam-Cramer-Rao inequalities better known as the Fisher based uncertainty relation. Thus, our theoretical study explores the validation of information-theoretic measurements for wave packet dynamics using the basic formulations of information theory.
The entropic perspective on the molecular electronic structure is investigated. Information-theoretic description of electron probabilities is extended to cover the complex amplitudes (wave functions) of quantum mechanics. This analysis emphasizes the entropic concepts due to the phase part of electronic states, which generates the probability current density, thus allowing one to distinguish the information content of states generating the same electron density and differing in their current densities. The classical information measures of Fisher and Shannon, due to the probability/density distributions themselves, are supplemented by the nonclassical terms generated by the wave-function phase or the associated probability current. A complementary character of the Fisher and Shannon information measures is explored and the relationship between these classical information densities is derived. It is postulated to characterize also their nonclassical (phase/current-dependent) contributions. The continuity equations of the generalized information densities are examined and the associated nonclassical information sources are identified. The variational rules involving the quantum-generalized Shannon entropy, which generate the stationary and time-dependent Schrödinger equations from the relevant maximum entropy principles, are discussed and their implications for the system “thermodynamic” equilibrium states are examined. It is demonstrated that the lowest, stationary “thermodynamic” state differs from the true ground state of the system, by exhibiting the space-dependent phase, linked to the modulus part of the wave function, and hence also a nonvanishing probability current.
Abstract Relationship of Fisher information and density functional theory is reviewed. Links between the Fisher and Shannon information, the local wave‐vector and the relative information are displayed. Euler equations for the Fisher and relative Fisher information are presented. A combined information theoretical and thermodynamic view of density functional theory is analyzed. The extremum of the Shannon and Fisher information results a constant temperature and for Coulomb systems a simple relation between the total energy and phase‐space Fisher information. Relations for phase‐spase fidelity, fidelity susceptibility and relative information are also presented.
The coordinate-space wave function ψ(x)ψ(x)ψ(x) of quasi-one-dimensional atoms is defined in the x≥0x\geq 0x≥0 region only. This poses a typical problem to write a physically acceptable momentum-space wave function ϕ(p)ϕ(p)ϕ(p) from the Fourier transform of ψ(x)ψ(x)ψ(x). We resolve the problem with special attention to the behavior of real and imaginary parts of the complex-valued function ϕ(p)ϕ(p)ϕ(p) as a function of ppp and confirm that ϕi(p)ϕ_i(p)ϕi​(p) (the imaginary part of ϕ(p)ϕ(p)ϕ(p)) represents the correct momentum-space wave function. We make use of the results for ψ(x)ψ(x)ψ(x) and ϕi(p)ϕ_i(p)ϕi​(p) to express the position- and momentum-space Fisher information in terms of the principal quantum number and energy eigen value of the system and provide some useful checks on the result presented with particular attention on the information theoretic uncertainty relation.
Abstract With special attention to the role of information theory in physical sciences we present analytical results for the coordinate- and momentum-space Fisher information of some important one-dimensional quantum systems which differ in spacing of their energy levels. The studies envisaged allow us to relate the coordinate-space information ( I ρ ) with the familiar energy levels of the quantum system. The corresponding momentum-space information ( I γ ) does not obey such a simple relationship with the energy spectrum. Our results for the product ( I ρ I γ ) depend quadratically on the principal quantum number n and satisfy an appropriate uncertainty relation derived by Dehesa et al (2007 J. Phys. A: Math. Theor. 40 1845 )
The Fisher information functional occupies a very special position among the uncertainty measures of quantum systems of any dimensionality. In contrast with (global) entropic measures of Shannon, Renyi or Tsallis types, it contitutes a local measure in the sense that it is sensitive to the oscillatory character of the probability density distribution. Moreover, the Fisher information is closely related to various macroscopic properties of the system described by different density functionals. Here, we review its main analytical properties such as, inequality-based relationships with some radial expectation values and its uncertainty relation. Tighter versions of these inequalities are shown for those systems subject to an arbitrary central potential. Moreover, the Fisher information is computed for D-dimensional hydrogenic systems explicitly in terms of the radial and angular hyperquantum numbers characterizing the quantum states of the system in both position and momentum spaces. Finally, the utility of this quantity is discussed for various physico-chemical processes of recent interest: Abstraction and nucleophilic substitution reactions.