F. Nogueira et al., TRANSFERABILITY OF A LOCAL PSEUDOPOTENTIAL BASED ON SOLID-STATE ELECTRON-DENSITY, Journal of physics. Condensed matter, 8(3), 1996, pp. 287-302
Local electron-ion pseudopotentials fitted to dominant density paramet
ers of the solid state (valence, equilibrium avenge electron density a
nd interstitial electron density) have been constructed and tested for
sixteen simple metals. Calculated solid-state properties present litt
le evidence of the need for pseudopotential non-locality, but this nee
d is increasingly evident as the pseudopotentials are transferred furt
her from their solid-state origins. Transferability is high for Na, us
eful for ten other simple metals (K, Rb, Cs, Mg, Al, Ga, In, Tl, Sn, a
nd Pb), and poor for Li, Be, Ca, Sr and Ba. In the bulk solid, we defi
ne a predictor of transferability and check the convergence of second-
order pseudopotential perturbation theory for bcc Na. For six-atom oct
ahedral clusters, we find that the pseudopotential correctly predicts
self-compressions or self-expansions of bond length with respect to th
e bulk for Li, Na, Mg, and Al, in comparison with all-electron results
; dimers of these elements are also considered. For the free atom, we
examine the bulk cohesive energy (which straddles the atomic and solid
-state limits), the atomic excitation energies and the atomic density.
For the cohesive energy, we also present the results of the simpler s
tabilized jellium and universal-binding-energy-curve models. The neede
d nonlocality or angular-momentum dependence of the pseudopotential ha
s the conventional character, and is most strongly evident in the exci
tation energies.