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The performance of a simple multiscale approach to rapidly screen the second-order nonlinear optical (NLO) susceptibilities [χ (2)] as well as the refractive indices of organic crystals solely from the knowledge of their crystal structure is demonstrated. The method combines first principles calculations of the molecular properties with a classical electrostatic interactions scheme to account for the crystal environment effects. The calculated values reproduce closely the measured χ (2) response for 10 organic crystals, including ionic crystalline salts, covering a χ (2) range from 10 to 600 pm V -1. The agreement between calculations and measurements is also excellent in the case of the refractive indices. Moreover, the method allows to analyze the relationship between the macroscopic responses [χ (2)] and the molecular first hyperpolarizabilities, highlighting the effects of crystal packing and chromophore density as well as the role played by the crystal dressing field.
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CHAMPAGNE, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17