Ground-state energies of isoelectronic atomic series from density-functional theory: Exploring the accuracy of density functionals
نویسندگان
چکیده
The performance of commonly used correlation and exchange-correlation functionals has been studied for highly charged atomic ions. Calculated energies have been compared with exact nonrelativistic energies of atomic species with 2–18 electrons for nuclei from Z 2 He to Z 26 Ni . It is found that all density functionals considered here reveal problems in the description of correlation effects as a function of nuclear charge Z. S1050-2947 98 09309-3
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تاریخ انتشار 2002