On the incorporation of local correlation effects into ionic solids

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Department of Physics


Two distinct means of introducing local correlation effects are considered here. In the first we develop a one center pseudopotential method, and apply it to the lowest excitons of the F and U centers in KCl and the newly measured core (1s) excitonic spectra of NiO. While the results obtained at the lowest truncation level are in good agreement with experiment, convergence is poor as higher terms are added, thus precluding general use of the method. In the second method, the solid is replaced by a cluster with appropriate boundary conditions, and correlation effects are treated by the independent electron pair approximation (IEPA). Application to the lowest exciton of LiF produces an energy of 12.6 eV (to which correlation contributes 2.5 eV) in good agreement with the experimental value of 12.5 eV.

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Copyright © 1981 John Wiley & Sons, Inc. Publisher’s version of record: https://doi.org/10.1002/qua.560200856

Publication Title

International Journal of Quantum Chemistry