Entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation and it holds a fundamental role in quantum information theory. Starting from the Collin's conjecture, that is, the correlation energy in molecular systems is proportional to their entropy, we have interpreted the degree of entanglement as an evaluation of correlation energy. Entanglement is in fact a physical observable directly measured by the von Neumann entropy of the system. This concept is used in order to give a physical meaning to the electron correlation energy, which is defined as the difference between the total energy of a given molecular system, with respect to the one obtained with the Hartree--Fock approximation method. We have made a measurement of electron entanglement and compared with electron correlation energy in two different examples of bipartite systems, as Hydrogren molecule and the dimer of ethylene, where each hydrogen atom or each ethylene molecule, respectively, can be considered a qubit. Changing the relative orientation and distance of the molecules of the dimer, we have found the configuration corresponding to maximum entanglement.

Entanglement of electrons in interacting molecules

MAIOLO, TINA ANNA CATTOLICA;DELLA SALA, FABIO;MARTINA, Luigi;SOLIANI, Giulio
2006

Abstract

Entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation and it holds a fundamental role in quantum information theory. Starting from the Collin's conjecture, that is, the correlation energy in molecular systems is proportional to their entropy, we have interpreted the degree of entanglement as an evaluation of correlation energy. Entanglement is in fact a physical observable directly measured by the von Neumann entropy of the system. This concept is used in order to give a physical meaning to the electron correlation energy, which is defined as the difference between the total energy of a given molecular system, with respect to the one obtained with the Hartree--Fock approximation method. We have made a measurement of electron entanglement and compared with electron correlation energy in two different examples of bipartite systems, as Hydrogren molecule and the dimer of ethylene, where each hydrogen atom or each ethylene molecule, respectively, can be considered a qubit. Changing the relative orientation and distance of the molecules of the dimer, we have found the configuration corresponding to maximum entanglement.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11587/104819
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