Abstract
We compare the performances of three common gradient-level exchange–correlationfunctionals for metallic bulk, surface and vacancy systems. We find that approximationswhich, by construction, give similar results for the jellium surface, show large deviations forrealistic systems. The particular charge density and density gradient dependence of theexchange–correlation energy densities are shown to be the reason behind the obtaineddifferences. Our findings confirm that both the global (total energy) and the local (energydensity) behavior of the exchange–correlation functional should be monitored for aconsistent functional design.
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