The high-density limit of two-electron systems: Results from the extended Overhauser approach

Details The high-density limit of two-electron systems: Results from the extended Overhauser approach The high-density limit of two-electron systems: Results from the extended Overhauser approach

2007-02-23

arxiv.org/abs/physics/0702204v1

J. Chem. Theory Comput. 3, 796 (2007)

Physics

Chemical Physics

To appear in J. Chem. Theory and Comput

Scientific paper

The ``extended Overhauser model'' [Overhauser, Can. J. Phys. 1995, 73, 683] for the calculation of the spherically and system-averaged pair density (APD) has been recently combined with the Kohn-Sham equations to yield realistic APD and correlation energies. In this work we test this approach in the high-density (weakly-correlated) limit of the He isoelectronic series and of the Hooke's atom isoelectronic series. Unlike many of the commonly used energy functionals, the Overhauser approach yields accurate correlation energies for both series.

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