Correlation paradox of the dissociation limit: A quantum information perspective

The interplay between electron interaction and geometry in a molecular system can lead to rather paradoxical situations. The prime example is the dissociation limit of the hydrogen molecule: While a significant increase of the distance $r$ between the two nuclei marginalizes the electron-electron interaction, the exact ground state does, however, not take the form of a single Slater determinant. By first reviewing and then employing concepts from quantum information theory, we resolve this paradox and its generalizations to more complex systems in a quantitative way. To be more specific, we illustrate and prove that thermal noise due to finite, possibly even just infinitesimally low, temperature $T$ will destroy the entanglement beyond a critical separation distance $r_{\mathrm{crit}}$($T$) entirely. Our analysis is comprehensive in the sense that we simultaneously discuss both total correlation and entanglement in the particle picture as well as in the orbital/mode picture. Our results reveal a conceptually new characterization of static and dynamical correlation in ground states by relating them to the (non)robustness of correlation with respect to thermal noise.

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