Capabilities include:

• First-principles simulations of frequency-dependent optical polarizabilities such as two-photon absorption, second and third harmonic generations.
• Organic and organo-metallic chromophores.
• Nonlinear response functions in time-dependent density functional theory (TDDFT).

Contact: Sergei Tretiak

Research Highlights:
Resonant nonlinear polarizabilities in the time-dependent density functional theory.
S. Tretiak, S.; Chernyak, V. Journal of Chemical Physics 2003, (119) 8809. doi/10.1063/1.1614240

Enhanced two-photon absorption of organic chromophores: theoretical and experimental assessments.
Terenziani, F.; Katan, C.; Blanchard-Desce, M.; Badaeva, E.; Tretiak, S. Advanced Materials 2008, 20 (1), 16. doi/10.1002/adma.200800402