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
Language
- eng