Kohn-Sham perturbation theory: Simple solution to variational instability of second order correlation energy functional
14th Nov 2006, 01:25 GMT
Hong Jiang and Eberhard Engel The orbital-dependent correlation energy functional resulting from second order Kohn-Sham perturbation theory leads to atomic correlation potentials with correct shell structure and asymptotic behavior. The absolute magnitude of the exact correlation potential, however, is greatly overestimated. In ... [J. Chem. Phys. 125, 184108 (2006)] published Mon Nov 13, 2006.
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