Non-universality of commonly used correlation-energy density functionals

Details Non-universality of commonly used correlation-energy density functionals Non-universality of commonly used correlation-energy density functionals

2006-04-26

arxiv.org/abs/physics/0604206v1

Physics

Chemical Physics

To appear in J. Chem. Phys

Scientific paper

10.1063/1.2206183

The correlation energies of the helium isoelectronic sequence and of Hooke's atom isoelectronic sequence have been evaluated using an assortment of local, gradient and meta-gradient density functionals. The results are compared with the exact correlation energies, showing that while several of the more recent density functionals reproduce the exact correlation energies of the helium isoelectronic sequence rather closely, none is satisfactory for Hooke's atom isoelectronic sequence. It is argued that the uniformly acceptable results for the helium sequence can be explained through simple scaling arguments that do not hold for Hooke's atom sequence, so that the latter system provides a more sensitive testing ground for approximate density functionals. This state of affairs calls for further effort towards formulating correlation-energy density functionals that would be truly universal at least for spherically-symmetric two-fermion systems.

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