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

L. Piela*, Jean-Luc Bredas, J. M. André

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)295-300
Number of pages6
JournalThe Journal of chemical physics
Volume78
Issue number1
StatePublished - Dec 1 1982

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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