Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation.

Journal Article (Journal Article)

The performance of the optimized effective potential procedure for exact exchange in calculating static electric-field response properties of push-pull pi-conjugated systems has been studied, with an emphasis on NO2-(CH=CH)n-NH2 chains. Good agreement with Hartree-Fock dipole moments and (hyper)polarizabilities is obtained; particularly noteworthy is the chain length dependence for beta/n. Thus, the problem that conventional density-functional theory functionals dramatically overestimate these properties is largely solved, although there remains a significant correlation contribution that cannot be accounted for with current correlation functionals.

Full Text

Duke Authors

Cited Authors

  • Bulat, FA; Toro-Labbé, A; Champagne, B; Kirtman, B; Yang, W

Published Date

  • July 2005

Published In

Volume / Issue

  • 123 / 1

Start / End Page

  • 014319 -

PubMed ID

  • 16035847

Electronic International Standard Serial Number (EISSN)

  • 1089-7690

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.1926275


  • eng