INVESTIGADORES
ALCOBA Diego Ricardo
artículos
Título:
Erratum: Spin Structure And Properties Of The Correlation Matrices Corresponding To Pure Spin States: Controlling The S-Representability Of These Matrices
Autor/es:
D.R. ALCOBA; C. VALDEMORO
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
Wiley Periodicals, Inc.
Referencias:
Lugar: New Jersey; Año: 2006 vol. 106 p. 2999 - 2999
ISSN:
0020-7608
Resumen:
In this paper we investigate the S-representability conditions that a two-body Correlation Matrix must satisfy when the N-electron system is in a given pure spin state. In order to purify a trial two-body Correlation Matrix, the N- and S-representability conditions are combined in a computational procedure for singlet states. This procedure is tested in two calculations on a molecular system and the results are discussed.
