Ionization Potentials of Atoms Calculated with a Nonlocal Exchange and a Local Correlation Functional

International Journal Of Quantum Chemistry 52, 993 - 1010 (1994)

Ionization Potentials of Atoms Calculated with a Nonlocal Exchange and a Local Correlation Functional

N.A. Cordero, O.V. Gritsenko, A. Rubio, L.C. Balbás, J.A. Alonso

We calculate the first ionization potential of atoms (3 ≤ Z ≤ 54) by means of a nonlocal density functional approach and the results are compared with those obtained using other recent density functional approaches based on density gradients. In these calculations, we use a nonlocal weighted spin-density approximation of exchange effects and a local spin-density approximation of Coulomb correlation, both based on novel forms of the pair-correlation functions. We also calculate the total energies of the He, Be, and Ne isoelectronic series.

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Doi
http://dx.doi.org/10.1002/qua.560520425

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