ENERGIES OF ATOMS AND SOLIDS WITHIN THE LOCAL-DENSITY APPROXIMATION

We demonstrate that accurate comparisons can be made of the absolute energies of pseudoatoms and pseudosolids obtained from local-density-approximation pseudopotential calculations with experimental results. The valence atomic ionization energies calculated with the local-density approximation are reproduced very well by norm-conserving pseudopotential calculations, at least for C, Si, and Al, provided that nonlinear core exchange-correlation corrections are incorporated. Consequently comparisons can be made of the total energy of pseudoatoms and pseudosolids with the experimental values deduced from measured valence atomic ionization energies and cohesive energies.