On the definition of the effectively unpaired electron density matrix: A similarity measure approach

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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...

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Detalles Bibliográficos
Autores principales: Alcoba, D.R., Bochicchio, R.C., Lain, L., Torre, A.
Formato: JOUR
Materias:
Carrier concentration
Chemical engineering
Correlation methods
Mathematical models
Numerical analysis
Electron density matrix
Head-Gordon definitions
Mathematical concepts
Physical chemistry
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00092614_v429_n1-3_p286_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario: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 Elsevier B.V. All rights reserved.

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