Use of a local-density approximation for exchange-correlation potentials in multichannel atomic quantum-defect calculations

J. A. Armstrong, Sudhanshu S. Jha, and K. C. Pandey
Phys. Rev. A 23, 2761 – Published 1 June 1981
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Abstract

Multichannel quantum-defect theory provides an attractive framework for compact, a priori calculations of the binding energies or scattering resonances of highly excited, multielectron atoms. However, in addition to obtaining a good representation of interchannel interactions, it is difficult in practice to find a sufficiently accurate, selfconsistent, simple, one-electron potential for describing the average motion of a Rydberg electron in the multielectron core. Moreover, when there is a nonspherical core there is a significant non-Coulomb tail even at fairly large distances from the origin, and due to exchange and correlations, such a potential will be nonlocal. We describe a self-consistent, local-density approximation to calculate a single-particle potential with proper self-interaction corrections, which represents quite accurately the motion of the outer electron in the presence of a spherically averaged core. This is derived from the well-known solid-state calculational technique based on the Hedin-Lundqvist approximation. The channel interactions and nonspherical contributions to intrachannel potentials are then calculated by explicitly considering the motion of two electrons outside the outermost closed-shell configuration of the atom. This procedure permits greatly increased accuracy in the prediction of excited-state energies of the entire spectral series. Explicit numerical results for quantum-defect parameters are presented for many Rydberg series in several alkali-metal and alkaline-earth atoms.

  • Received 19 January 1981

DOI:https://doi.org/10.1103/PhysRevA.23.2761

©1981 American Physical Society

Authors & Affiliations

J. A. Armstrong, Sudhanshu S. Jha*, and K. C. Pandey

  • IBM Thomas J. Watson Research Center, P.O. Box 218, Yorktown Heights, New York 10598

  • *Permanent address: Tata Institute of Fundamental Research, Bombay 400 005, India.

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Vol. 23, Iss. 6 — June 1981

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