Artículos de revistas
A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach
Fecha
2015-07Registro en:
Lain, Luis; Torre, Alicia; Alcoba, Diego Ricardo; Oña, Ofelia Beatriz; Massaccesi, Gustavo Ernesto; A study of the compactness of wave functions based on Shannon entropy indices: a seniority number approach; Springer; Theoretical Chemistry Accounts; 134; 7; 7-2015; 85-85
1432-881X
1432-2234
CONICET Digital
CONICET
Autor
Lain, Luis
Torre, Alicia
Alcoba, Diego Ricardo
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
Resumen
This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide a suitable quantitative procedure to evaluate compactnesses of wave functions and to describe their configurational structures. An analysis of the results, calculated for full configuration interaction wave functions in selected atomic and molecular systems, allows one to compare and to discuss the behavior of several types of molecular orbital basis sets in order to achieve more compact wave function expansions, and to study their multiconfigurational character.