On the definition of the effectively unpaired electron density matrix: A similarity measure approach
The mathematical concepts of similarity and distance in metric spaces are used to relate Takatsuka et al. and Head-Gordon definitions of the effectively unpaired electron density matrix. This approach opens the possibility of new suitable definitions of this quantity to given purposes. © 2006 Elsevi...
Guardado en:
| Autores principales: | Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A. |
|---|---|
| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v429_n1-3_p286_Alcoba |
| Aporte de: |
Ejemplares similares
-
On the definition of the effectively unpaired electron density matrix: A similarity measure approach
por: Bochicchio, Roberto Carlos
Publicado: (2006) -
Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
por: Alcoba, D.R., et al. -
Controlling the N - And S -representability of the second-order reduced density matrix: The doublet-state case
Publicado: (2008) -
A study of the relationships between unpaired electron density, spin-density and cumulant matrices
por: Lain, L., et al. -
Bond orders and their relationships with cumulant and unpaired electron densities
por: Torre, A., et al.