On the self-interaction correction to the local spin density approximation

Szotek, Z. and Winter, H. and Temmerman, W.M. (1991) On the self-interaction correction to the local spin density approximation. Accademia Peloritana dei Pericolanti Classe FF.MM.NN., 69. pp. 5-25.

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Abstract

We have implemented the self-interaction correction (SIC) to the local approximation of the density functional theory (DFT) within the linear-muffintin-orbital atomic sphere approximation (LMTO-ASA) band structure method for solids. Contrary to the application of the SIC to atoms the SIC in solids is less well founded, The magnitude of the correction depends on the degree of localization of the one-electron wave functions; i,e. a Wannier function giving rise to a larger correction than a Bloch function. So, one should minimize the total energy with respect to all possible choices of one-electron wave functions. By applying the SIC within the LMTO-ASA to systems like rare gas solids, ionic crystals and semi-core states in metals, we find that the SIC corrects at least some of the local density functional (LDF) theory deficiences and the changes are consistent with the estimates which can be made on the basis of the self-interaction corrected atomic calculations. This SIC-LDF scheme is also used to provide a better description of these materials where both localized and extended states are present, and among them, rare earth metals and Mott insulators like 3d monoxides.

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