INVESTIGADORES
ALCOBA Diego Ricardo
artículos
Título:
On the measure of electron correlation and entanglement in Quantum Chemistry based on the cumulant of the second-order reduced density matrix
Autor/es:
D.R. ALCOBA; R.C. BOCHICCHIO; L. LAIN; A. TORRE
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2010 vol. 133 p. 144104 - 144104
ISSN:
0021-9606
Resumen:
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.
