One-Electron Energy Eigenvalues in the Weighted-Density Approximation to Exchange and Correlation
EPL-EUROPHYS LETT 14, 323 - 329 (1991)
One-Electron Energy Eigenvalues in the Weighted-Density Approximation to Exchange and Correlation
We have calculated the one-electron energy eigenvalues (E) and the ionization potentials (IP) of closed-shell Na, and K, clusters (n = 2, 8, 18,20) within the framework of density functional theory, using the jellium model for the ionic background and the weighted density approximation for exchange and correlation effects. When care is taken to construct the exchange-correlation potential with the proper asymptotic behaviour, then, first of all, IP is in very good agreement with experiment and, second, the ionization potential theorem (€HOMO == - IP, where €HOMO is the eigenvalue of the highest occupied molecular orbital) is satisfied rather well. Problems with the two-electron case (dimer) are discussed.
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- http://dx.doi.org/10.1209/0295-5075/14/4/007