Cancellation of low order electric moments of the unit cell: An efficient way of calculating crystal field effects in Hartree–Fock computations on periodic systems

In the framework of a real quantum mechanical problem, we investigate the modified unit cell concept in order to calculate the crystal field effects in periodic systems. We make use of a recently proposed procedure based on the cancellation of the unit cell low order electric moments. Applied to a o...

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Bibliographic Details
Published in:The Journal of chemical physics 1983-01, Vol.78 (1), p.295-300
Main Authors: Piela, L., Brédas, J. L., André, J. M.
Format: Article
Language:English
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Summary:In the framework of a real quantum mechanical problem, we investigate the modified unit cell concept in order to calculate the crystal field effects in periodic systems. We make use of a recently proposed procedure based on the cancellation of the unit cell low order electric moments. Applied to a one-dimensional periodic chain of lithium hydride molecules, this procedure compares in an excellent way with the recently developed multipole expansion technique and offers a dramatic improvement of the results with respect to the usual cluster-type approaches.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.444500