Necessary and sufficient conditions for theN-representability of density functionals

Abstract

It is well known that variational optimization of the energy using approximate density functionals can give results below the true ground-state energy. This can be attributed to the fact that many approximate density functionals are not N-representable. This paper presents a general method for deriving N-representability conditions in density-functional theory and presents specific results for the kinetic energy, the electron-electron interaction energy, the Hohenberg-Kohn functional, and the exchange-correlation energy functional. The method can be extended to energy densities, and specific results are presented for two different choices of the kinetic-energy density. Max-min variational principles for minimizing the energy subject to N-representability constraints are presented. Some constraints on exchange-correlation density functionals are among our secondary findings. In particular, we construct an exact meta-generalized-gradient-approximation meta-GGA functional using a Legendre transform and use this expression to show that a meta-GGAs should be convex functionals of the kinetic-energy density and b the sum of the Coulomb energy and the meta-GGA exchangecorrelation energy should be a convex functional of the electron density.