Abstract
We analyze the quality of the magnetic properties computed by a parameter free density functional model (PBE0) obtained by combining the PBE generalized gradient functional with a predefinite amount of exact exchange. The results are, at the least, competitive with those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties make the PBE0 model a widely applicable method for both quantum chemistry and condensed matter physics.
| Lingua originale | Inglese |
|---|---|
| pagine (da-a) | 145-157 |
| Numero di pagine | 13 |
| Rivista | Journal of Molecular Structure: THEOCHEM |
| Volume | 493 |
| Numero di pubblicazione | 1-3 |
| DOI | |
| Stato di pubblicazione | Pubblicato - 15 dic 1999 |
| Pubblicato esternamente | Sì |
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