Multipole expansion in tight-binding Hartree-Fock calculations for infinite model polymers

Joseph Delhalle*, Lucjan Piela, Jean-Luc Bredas, Jean Marie André

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

141 Scopus citations

Abstract

The importance of long-range electrostatic contributions in Hartree-Fock-Roothaan calculations on model chainlike polymers is stated. The multipole expansion is used to handle them properly. General expressions and working formulas are deduced. Special attention is paid to the Gaussian lobe functions. Applications on (LiH)x and (CH2)x chains are made to illustrate the points.

Original languageEnglish (US)
Pages (from-to)6254-6267
Number of pages14
JournalPhysical Review B
Volume22
Issue number12
DOIs
StatePublished - Jan 1 1980

ASJC Scopus subject areas

  • Condensed Matter Physics

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