Calculation of optical matrix elements with nonlocal pseudopotentials

A. J. Read and R. J. Needs
Phys. Rev. B 44, 13071 – Published 15 December 1991
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Abstract

Electric dipole transition rates may be calculated using matrix elements of either the momentum or the position operator. If a nonlocal pseudopotential scheme is used, the two operator methods give different results, but Starace has shown that the correct procedure is to use the position operator. We present numerical calculations for atoms which illustrate the circumstances in which the differences between the two procedures are large. We also evaluate the residual errors due to the use of a pseudopotential which are found to be small in most cases.

  • Received 1 July 1991

DOI:https://doi.org/10.1103/PhysRevB.44.13071

©1991 American Physical Society

Authors & Affiliations

A. J. Read and R. J. Needs

  • Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE, United Kingdom

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Issue

Vol. 44, Iss. 23 — 15 December 1991

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