TDDFT approaches for unconventional optical properties in molecular systems Arrigo Calzolari CNR-NANO, Institute of nanoscience, Center S3 Modena Italy

Computer simulations based on time-dependent density functional theory (TDDFT) are greatly enhancing our ability to understand, model, and engineer the properties and processes of materials occurring at the atomic scale [1]. The standard approach adopted in the literature consists of the simulation of the UV-vis absorption spectra of molecules in the gas phase.
Here, we show the potentiality of TDDFT beyond the simple absorption spectra: throughout direct examples we investigate the effect of liquid solvent on the color of natural dyes (anthocyanins) [2-3] and plasmon-like field enhancement capability of aromatic molecules (polyacenes) [4]. This allows us to elucidate the interplay among chemical structure, environment, and optoelectronic function expressed by these molecular systems.

[1] M. A. L. Marques, C. A. Ullrich, F. Nogueira, A. Rubio, K. Burke, E. K. U. Gross (Eds.), Lecture Notes in Physics, Springer, 2010.
[2] O.B. Malcioglu, A. Calzolari, R. Gebauer, D. Varsano and S. Baroni, J. Am. Chem. Soc. 133, 15425 (2011).
[3] X. Ge, A. Calzolari, S. Binnie, S. Baroni, Chem. Phys. Lett. (2014), in press.
[4] L. Bursi, A. Calzolari, S. Corni, and E. Molinari, ACS Photonics (2014), in press.