Application of the elongation method to nonlinear optical properties

Finite field approach for calculating static electric (hyper)polarizabilities

F. L. Gu, Yuriko Aoki, A. Imamura, D. M. Bishop, B. Kirtman

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

A novel finite-field approach for calculating electric (hyper)polarizabilities based on the elongation method is developed. The method was tested at the semi-empirical PM3 level by using three model systems: the hydrogen chain, the water chain and polyacetylene. The results satisfactorily reproduce the ‘exact’ MOPAC values. The most important advantage of this approach is the large saving of computer time since the dimension of the SCF equation remains the same regardless of the number of atoms in the system. Thus, it is a very useful tool to treat large systems. The method can also be applied to building up a chain containing an arbitrary sequence of monomers.

Original languageEnglish
Pages (from-to)1487-1494
Number of pages8
JournalMolecular Physics
Volume101
Issue number10
DOIs
Publication statusPublished - Jan 1 2003

Fingerprint

Polyacetylenes
elongation
Elongation
Hydrogen
Optical properties
Monomers
optical properties
Atoms
Water
polyacetylene
self consistent fields
monomers
hydrogen
water
atoms

All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Application of the elongation method to nonlinear optical properties : Finite field approach for calculating static electric (hyper)polarizabilities. / Gu, F. L.; Aoki, Yuriko; Imamura, A.; Bishop, D. M.; Kirtman, B.

In: Molecular Physics, Vol. 101, No. 10, 01.01.2003, p. 1487-1494.

Research output: Contribution to journalArticle

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