Unambiguous exchange-correlation energy density

An exact exchange-correlation energy density is constructed using only knowledge of the density dependence of the exchange-correlation energy functional, E-XC. The energy density does not depend on the choice of origin, and allows direct comparison between any functional approximation and the exact quantity. The asymptotic behavior of this energy density contains the exact ionization potential. The relative performance of approximation energy functionals is reflected in this energy density, i.e., the local approximation is moderately accurate, generalized gradient approximations work better, while hybrids with exact exchange work best. The intershell spike in atoms is highlighted in this energy density. The energy density can also be calculated for solids, and has implications for many areas of density-functional theory. (C) 1998 American Institute of Physics. [S0021-9606(98)30243-3].