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Título

Fractional spin in reduced density-matrix functional theory

AutorHelbig, N. ; Theodorakopoulos, G.; Lathiotakis, N. N.
Fecha de publicación2011
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 135(5): 054109 (2011)
ResumenWe study the behavior of different functionals of the one-body reduced density matrix (1RDM) for systems with fractional z-component of the total spin. We define these systems as ensembles of integer spin states. It is shown that, similarly to density functional theory, the error in the dissociation of diatomic molecules is directly related to the deviation from constancy of the atomic total energies as functions of the fractional spin. However, several functionals of the 1RDM show a size inconsistency which leads to additional errors. We also investigate the difference between a direct evaluation of the energy of an ensemble of integer-spin systems and a direct minimization of the energy of a fractional-spin system.
Versión del editorhttp://dx.doi.org/10.1063/1.3615955
URIhttp://hdl.handle.net/10261/50670
DOI10.1063/1.3615955
Identificadoresdoi: 10.1063/1.3615955
issn: 0021-9606
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