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Ding, Lexin and Schilling, Christian (2020): Correlation Paradox of the Dissociation Limit: A Quantum Information Perspective. In: Journal of Chemical Theory and Computation, Vol. 16, No. 7: pp. 4159-4175

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Abstract

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(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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