E. Engel et al., Role of the core-valence interaction for pseudopotential calculations withexact exchange - art. no. 125111, PHYS REV B, 6412(12), 2001, pp. 5111
Standard normconserving pseudopotentials for the exact exchange energy func
tional of density functional theory exhibit a spurious long-range structure
induced by the core-valence interaction. In this contribution the origin o
f this structure and its implications for the description of atoms, molecul
es, and solids is analyzed in detail. It is found that bond distances and e
nergies obtained can be seriously in error, in particular for solids. Based
on this analysis a parameter-free, self-consistent scheme for the eliminat
ion of the spurious feature is suggested. The resulting pseudopotentials pr
edict binding properties of molecules and solids which, on average, are mor
e accurate than those obtained with the corresponding local density approxi
mation pseudopotentials.