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Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method
Abstract
The long-range correction (LC) scheme for the exchange functional of density-functional theory (DFT) was combined with the coupled-perturbed Kohn–Sham (CPKS) method to calculate nonlinear optical response properties. By using this LC-CPKS method, we calculated the hyperpolarizabilities of typical molecules and the dipole moments, polarizabilities, and hyperpolarizabilities of push–pull π-conjugated systems: p-nitroaniline, 4-amino-4′-nitrostilbene, and α,ω-nitroaminopolyenes. It was found that the LC scheme clearly improved the calculation of these optical properties for all of these systems, which have been significantly overestimated by conventional DFTs. We therefore concluded that the long-range exchange interaction played an important role in calculating the optical properties using the DFT formalism.
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Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874
Cited by
Laurent, A. D., & Jacquemin, D. (2013) · International Journal of Quantum Chemistry · doi:10.1002/qua.24438 · Cited by 1,382
Vydrov, O. A., Heyd, J., Krukau, A. V., & Scuseria, G. E. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2244560 · Cited by 989
Santoro, F., Lami, A., Improta, R., Bloino, J., & Barone, V. (2008) · The Journal of Chemical Physics · doi:10.1063/1.2929846 · Cited by 688
Can short-range hybrids describe long-range-dependent properties?
Henderson, T. M., Izmaylov, A. F., Scalmani, G., & Scuseria, G. E. (2009) · The Journal of Chemical Physics · doi:10.1063/1.3185673 · Cited by 555
A well-tempered density functional theory of electrons in molecules
Livshits, E., & Baer, R. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b617919c · Cited by 375
Metadata
- Authors
- Kamiya, M., Sekino, H., Tsuneda, T., & Hirao, K.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2005-06-15
- Volume
- 122
- Issue
- 23
- Pages
- 234111-234111
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1970955985
- Cited by
- 288
- References
- 2
- FWCI
- 10.14
- Type
- journal article
- Language
- en
- Open access
- closed
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- Kamiya, M., Sekino, H., Tsuneda, T., & Hirao, K. (2005). Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method. The Journal of Chemical Physics. https://doi.org/10.1063/1.1935514
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