Abstract
Recently, a great deal of attention has been devoted to the near-exact Kohn-Sham (KS) atomic potentials, mainly obtained from quantum Monte Carlo (QMC) calculations for a few significant test cases. We show that the potential of the highest occupied orbital in the self-interaction corrected local-density approximation (SIC-LDA) approach provides an excellent approximation for the QMC potentials, far better than the commonly used ones. Moreover, near-exact KS potentials of the same quality as the QMC ones can be obtained from the SIC-LDA potentials of the highest occupied and lowest empty orbitals, by a simple two-parameter fitting procedure to reproduce the experimental values of the ionization and first excitation energies. This has been demonstrated by a quantum-defect analysis of the empty states of Ne and Be atoms, for which QMC potentials are available to us. The introduced method is used to construct a near-exact KS potential for Ar.
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.
