Gradient-corrected density-functional potential with correct asymptotic behavior: application to interconfigurational energies in transition-metal atoms.
Based upon the optimized effective potential with the self-interaction correction, we present in this paper an alternative gradient-corrected density-functional approximation with the proper long-range behavior of the effective potential. As applied to the study of the interconfigurational energies of the whole transition-metal atoms, the present combination of the gradient-corrected contribution and the modified optimized effective potential lead the s ionization to the excellent agreement with the experiment. The calculated d ionizations and s-d transition energies are also discussed.
Ren
Chung-Yuan
CY
Department of Science Education, Taipei Municipal Teachers College, Taiwan, Republic of China. cyren@tmtc.edu.tw