Self-interaction-corrected local spin density

Harrison, J. G. (1987). Electron afilnities in the self-interactions-corrected local spin density approximation. J. Chem. Phys. 86,2849-2853. 

Self-interaction-corrected local spin density approximation... 

M. A. Whitehead and S. Manoli, Phys. Rev. A, 38,630 (1988). Generalized-Exchange-Local-Spin-Density-Functional Theory Self-Interaction Correction. 

Manoh, S. D., Whitehead, M. A. (1988). Generalized-exchange local-spin-density-functional theory calculation and results for non-self-interaction-corrected and self-inter-action-corrected theories. Phys. Rev. A 38, 3187-3199. 

In one of these, Ivanov et al studied the orbital energies for H2O, N2, and CO for the orbitals closest to the Fermi level. The results were compared with those of Hartree-Fock and of local-spin-density calculations and are reproduced in Table 8. This table shows clearly how the correct description of the long-range /r potential and the removal of the self-interaction leads to a much better description of the energies of the occupied orbitals. In fact, these become fairly close to those of the Hartree-Fock calculations which may not surprise. 

Here the first part is the electrostatic self-Coulomb interaction and the second part is the analog correction for the exchange-correlation part of the effective potential. Please note that both functionals depend on the total density n, and not on the spin densities as in the case of Perdew and Zunger who corrected the LSDA (Local Spin Density Approximation). Results for Cu are reproduced in Figure 1.15 [31]. Though with this simple functional quantitative agreement with experimental data is not to be expected, the experimentally observed shell effects in the electron affinity are qualitatively well reproduced. 

Another calculation for the complete series used a local spin-density approximation with self-interaction correction. Relativistic contributions AA had a dramatic effect (for Os A = 1.5, AA=—1.52eV) [11]. SCF-Xa-SW theory was applied for Ru, Rh, Pd [12], Ir, and Pt [13]. A preliminary many-body calculation for the Pd ion in its 4d °5s S ground state confirmed a positive value of A [14]. 

---