Abstract
The method that we have recently proposed to correct the local-density approximation of the density-functional theory for spurious self-interaction effects is used to calculate the interconfigurational energies and the ionization potentials of the transition-metal atoms. The results so obtained are compared with the corresponding quantities calculated by using the local-density approximation and the Perdew and Zunger self-interaction correction. In both cases we find very large improvements which are essentially due to a better description of the 3d electrons. The results of this paper show that the large local-density errors for these quantities are mainly due to the self-interaction terms. They also indicate that the latter are probably a major source of errors in the local-density calculations of the electronic properties of the transition-metal dimers and solids.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
