New approach to the design of density functionals

The prevailing approach in density-functional theory makes use of universal functionals, valid for any number of electrons (N). In this article and following the work of Lieb [E. H. Lieb, Int. J. Quantum Chem. 24, 243 (1983)], we argue that the use of N-dependent functionals could be an equally vali...

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Veröffentlicht in:The Journal of chemical physics 2001-02, Vol.114 (5), p.2022-2026
Hauptverfasser: Pérez-Jiménez, Angel J., Moscardó, Federico, Sancho-Garcı́a, Juan C., Abia, Luis Pastor, San-Fabián, Emilio, Pérez-Jordá, José M.
Format: Artikel
Sprache:eng
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Zusammenfassung:The prevailing approach in density-functional theory makes use of universal functionals, valid for any number of electrons (N). In this article and following the work of Lieb [E. H. Lieb, Int. J. Quantum Chem. 24, 243 (1983)], we argue that the use of N-dependent functionals could be an equally valid approach. Size consistency (dissociation into proper fragments) puts restrictions on the form that N-dependent functionals may adopt. We propose a simple procedure for correcting the size-consistency problem of existing N-dependent functionals that also provides an original way of designing new ones.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1312828