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Physical Review A

Information and entanglement measures applied to the analysis of complexity in doubly excited states of helium

J. P. Restrepo Cuartas, José Luis Sanz‐Vicario

Published May 1, 2015• 36 citations
Publisher

Abstract

Shannon entropy and Fisher information calculated from one-particle density distributions and von Neumann and linear entropies (the latter two as measures of entanglement) computed from the reduced one-particle density matrix are analyzed for the $^{1,3}S^{e},\phantom{\rule{4pt}{0ex}}^{1,3}P^{o}$, and $^{1,3}D^{e}$ Rydberg series of He doubly excited states below the second ionization threshold. In contrast with the Shannon entropy, we find that both the Fisher information and entanglement measures are able to discriminate low-energy resonances pertaining to different $_{2}(K,T)_{{n}_{2}}^{A}$ series according to the Herrick-Sinano\ifmmode \breve{g}\else \u{g}\fi{}lu-Lin classification. Contrary to bound states, which show a clear and unique asymptotic value for both Fisher information and entanglement measures in their Rydberg series $1sn\ensuremath{\ell}$ for $n\ensuremath{\rightarrow}\ensuremath{\infty}$ (which implies a loss of spatial entanglement), the variety of behaviors and asymptotic values of entanglement above the noninteracting limit value in the Rydberg series of doubly excited states $_{2}(K,T)_{{n}_{2}}^{A}$ indicates a signature of the intrinsic complexity and remnant entanglement in these high-lying resonances even with infinite excitation ${n}_{2}\ensuremath{\rightarrow}\ensuremath{\infty}$, for which all known attempts of resonance classifications fail in helium.

DOI
10.1103/physreva.91.052301

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Shannon entropies and Fisher information calculated from one-particle density distributions and von Neumann and linear entropies (the latter two as a measure of entanglement) computed from the reduced one-particle density matrix are analyzed for the 1 , 3 s e , 1,3 P 0 and 1,3 D e Rydberg series of He doubly excited states below the second ionization threshold. We find that both Fisher information and entanglement measures are able to discriminate resonances pertaining to different (K,T) A series.
In this work, we study the quantum entanglement for doubly excited resonance states in two-electron atomic systems such as the H - and Ps - ions and the He atom by using highly correlated Hylleraas type functions The resonance states are determined by calculation of density of resonance states with the stabilization method. The spatial (electron-electron orbital) entanglement entropies (linear and von Neumann) for the low-lying doubly excited states are quantified using the Schmidt-Slater decomposition method.
Quantum entanglement for two electrons in the excited states of helium-like atom or ions is investigated using two-electron wave functions constructed in the B-spline basis. As a measure of spatial (electron – electron orbital) entanglement, the von Neumann entropy and linear entropy of the reduced density matrix are calculated for the 1s2s 1,3S excited states for systems with some selected Z values from Z = 2 to 100. Results for the helium atom are compared with other available calculations. We have also investigated the entropies for these excited states when the nucleus charge is reduced from Z = 2 continuously to Z = 1. At such a critical charge, all the singly excited states of this system become unbound, and the linear entropies and the von Neumann entropies for the excited states approach 1/2 and 1, respectively; the limits for the entropies when one electron is bound to the nucleus, and the other is free.
The internal disorder of hydrogenic Rydberg atoms as contained in their position and momentum probability densities is examined by means of the following information-theoretic spreading quantities: the radial and logarithmic expectation values, the Shannon entropy, and the Fisher information. As well, the complexity measures of Crámer-Rao, Fisher-Shannon, and López Ruiz-Mancini-Calvet types are investigated in both reciprocal spaces. The leading term of these quantities is rigorously calculated by use of the asymptotic properties of the concomitant entropic functionals of the Laguerre and Gegenbauer orthogonal polynomials which control the wavefunctions of the Rydberg states in both position and momentum spaces. The associated generalized Heisenberg-like, logarithmic and entropic uncertainty relations are also given. Finally, application to linear (l = 0), circular (l = n − 1), and quasicircular (l = n − 2) states is explicitly done.
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In the present work, we report an investigation on quantum entanglement in the doubly excited 2s2 1Se resonance state of the positronium negative ion by using highly correlated Hylleraas type wave functions, determined by calculation of the density of resonance states with the stabilization method. Once the resonance wave function is obtained, the spatial (electron-electron orbital) entanglement entropies (von Neumann and linear) can be quantified using the Schmidt decomposition method. Furthermore, Shannon entropy in position space, a measure for localization (or delocalization) for such a doubly excited state, is also calculated.