Decomposition Of The First-Order Reduced Density Matrix: An Isopycnic Localization Treatment

D.R. ALCOBA; R.C. BOCHICCHIO; A. TORRE; L. LAIN

JOURNAL OF PHYSICAL CHEMISTRY A

American Chemical Society

Lugar: New York; Año: 2006 vol. 110 p. 9254 - 9260

1089-5639

In this work, we propose a partitioning of the first-order reduced density matrix corresponding to an N-electron system into first-order reduced density matrices associated with regions defined in the real space (regional matrices). The treatment is based on an isopycnic orbital localization transformation that provides regional matrices that are diagonalized by identical localized orbitals, having many attributes associated with chemical concepts (appropriate localization in space, high transferability, etc.). Although the obtained numerical values are similar to those arising from previous studies, their interpretation is more rigorous and the computational cost is much lower.