Response of Biomolecules to Ultrafast Laser Pulses

Using two complementary techniques -- semiclassical electron-radiation-ion dynamics (SERID) and time- dependent density functional theory (TDDFT) -- we are studying the response of various biologically relevant molecules to femtosecond-scale laser pulses. Our simulations provide microscopic information on mechanisms for photoisomerization [1] and other molecular transformations [2] and on spectroscopic identification of pathogens with schemes like FAST CARS [3]. The coupled dynamics of electrons and nuclei is determined by solving the time-dependent Schr\"{o}dinger equation and using Ehrenfest's theorem, with a 30 attosecond time step. Results will be shown for molecules including stilbene, benzene, and dipicloninc acid. [1] Y. Dou and R. E. Allen, Chemical Physics Letters 378, 323 (2003).2] B. Torralva and R. E. Allen, Journal of Modern Optics 49, 593 - 625 (2002).3] M. O. Scully et al., Proc. Nat. Acad. Sci. 99, 10994 (2002).