INVESTIGADORES
ALCOBA Diego Ricardo
artículos
Título:
Decomposition Of The First-Order Reduced Density Matrix: An Isopycnic Localization Treatment
Autor/es:
D.R. ALCOBA; R.C. BOCHICCHIO; A. TORRE; L. LAIN
Revista:
JOURNAL OF PHYSICAL CHEMISTRY A
Editorial:
American Chemical Society
Referencias:
Lugar: New York; Año: 2006 vol. 110 p. 9254 - 9260
ISSN:
1089-5639
Resumen:
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.