Generalized spin density functional theory for noncollinear molecular magnetism II - Influence of gradient correction and self-interaction correction

摘要

We have implemented generalized spin orbital (GSO) based localized spin density approximation (LSDA) and general gradient approximation (GGA) calculations for noncollinear magnetic systems. Further self-interaction correction (SIC) within a perturbational scheme is applied for the GSO solutions of LSDA and GGA. The Boys localization is employed to obtain appropriate SIC orbitals. The calculational results are compared with those of generalized Hartree-Fock (GHF) methods and full configuration interaction (FCI). From our calculations of equilateral and isosceles triangular H-3 molecule, it was found that SIC improves significantly the feature of potential surface as well as the total energy values. (C) 2001 John Wiley & Sons, Inc. [References: 30]