Local-density approximation for orbital densities applied to the self-interaction correction.
A simple approximation to the functional derivative of Perdew-Zunger-type self-interaction-corrected local-spin density functional is suggested. In this approach, the orbital density |phi(isigma)(r)|(2) is regarded as a functional of the local electron density |phi(isigma)(r)|(2)=n(isigma)(n(sigma)(r)) so as to enable a functional derivative of n(isigma)(n(sigma)(r)) with respect to n(sigma)(r). Our computational results show that this approximation gives fairly good estimates of the total energy, the ionization potential, and the electron affinity for atoms. Comparative studies of this method with the averaged-density approximation and the global averaging method for the self-interaction correction are made.
Umezawa
Naoto
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National Institute for Materials Science, Advanced Electronic Materials Center, Namiki 1-1, Tsukuba, Ibaraki 305-0044, Japan. umezawa.naoto@nims.go.jp