On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix.

@article{Alcoba2010OnTM,
  title={On the measure of electron correlation and entanglement in quantum chemistry based on the cumulant of the second-order reduced density matrix.},
  author={Diego R. Alcoba and Roberto C. Bochicchio and Luis Lain and Al{\'i}cia Torre},
  journal={The Journal of chemical physics},
  year={2010},
  volume={133 14},
  pages={
          144104
        }
}
In this paper we propose a functional of the many-body cumulant of the second-order reduced density matrix within the spin-free formalism of quantum chemistry which quantifies the idea of electron correlation and allows one to detect spin entanglement. Its properties are rigorously stated and discussed for spin-adapted pure states. Numerical determinations are performed for both equilibrium conformations and dissociation processes in molecular systems. 
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