Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn–Sham method

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 mo...

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Veröffentlicht in:	The Journal of chemical physics 2005-06, Vol.122 (23), p.234111-234111
Hauptverfasser:	Kamiya, Muneaki, Sekino, Hideo, Tsuneda, Takao, Hirao, Kimihiko
Format:	Artikel
Sprache:	eng
Schlagworte:	Density functional theory Dipole moments Mathematical analysis Nonlinear optics Nonlinear response Optical properties Physics
Online-Zugang:	Volltext
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