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

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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.
To appear in J. Chem. Theory and Comput

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Chemical Physics, Materials Science, Atomic Physics

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http://salesiana.dossiersoluciones.com/handle/123456789/132992

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/physics/0702204
 http://arxiv.org/abs/physics/0702204
 J. Chem. Theory Comput. 3, 796 (2007)

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arXiv