ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Nonlocal-density-functional (NLDF) procedures using restricted Hartree–Fock (HF) electron density have been adopted to determine the geometries and stabilities of neutral and cationic Lin and Nan (n=1–9) clusters and their ionization potentials. The NLDF yields parallel results to those previously obtained from all-electron configuration-interaction (CI) procedures, and as expected it accounts for the contributions of the correlation energy which are not present in truncated CI. In addition, a comparison between the results obtained from the local-density functional (LDF) without and with self-interaction correction has been carried out. The LDF procedure yields results for cluster stabilities which differ up to 10%–15% from those obtained from the NLDF schemes. This shows clearly that the results obtained from LDF and NLDF schemes are substantially different for calculated properties involving mainly correlation energy differences, provided that an exact HF exchange potential is used.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.458302
