SELF-CONSISTENT CALCULATIONS IN SPHERICAL METAL-CLUSTERS WITH UNIFORMLY AVERAGED REALISTIC PSEUDOPOTENTIALS

Citation
F. Alasia et al., SELF-CONSISTENT CALCULATIONS IN SPHERICAL METAL-CLUSTERS WITH UNIFORMLY AVERAGED REALISTIC PSEUDOPOTENTIALS, Physical review. B, Condensed matter, 52(11), 1995, pp. 8488-8498
Citations number
20
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
52
Issue
11
Year of publication
1995
Pages
8488 - 8498
Database
ISI
SICI code
0163-1829(1995)52:11<8488:SCISMW>2.0.ZU;2-9
Abstract
Using realistic nonlocal pseudopotentials to describe ion-valence elec tron interaction, we perform self-consistent calculations of ground an d excited states of spherical alkali-metal clusters within the local-d ensity approximation. The ion pseudopotential is uniformly averaged in the cluster sphere within the proposed pseudopotential jellium model. It is found that in small clusters, pseudopotentials lead to predicti ons that strongly improve those of the jellium model and are very clos e to the results found previously with pseudo-Hamiltonians.