Pseudo linear-dependence and long-range interaction effects on the polarizability and hyperpolarizabilities of stereoregular polymers

Benôt Champagne, Denis Jacquemin, Feng Long Gu, Yuriko Aoki, Bernard Kirtman, David M. Bishop

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

Effects of pseudo linear-dependence and long-range interactions in calculating (hyper)polarizabilities of several stereoregular polymers are addressed. Long-range Coulomb interactions in the TDHF equations can be accurately determined using a multipole expansion. Although these terms are small they ensure fast convergence with the size of the medium-range region and are often compulsory for SCF convergence. We find that (hyper)polarizabilities can be significantly underestimated by eliminating columns of the transformation matrix associated with small eigenvalues in the procedure to remove pseudo linear-dependencies. Finally, exchange interactions converge rapidly with the size of the short-range region.

Original languageEnglish
Pages (from-to)539-549
Number of pages11
JournalChemical Physics Letters
Volume373
Issue number5-6
DOIs
Publication statusPublished - May 28 2003
Externally publishedYes

All Science Journal Classification (ASJC) codes

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

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