Theoretical methods for electronic dynamics in organic polymer LEDS and DNA chains

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Eric R. Bittner of the University of Houston is supported by the Theoretical and Computational Chemistry program to perform research on the development and application of theoretical tools for studying charge and energy transfer in organic light-emitting diodes, photovoltaic cells and model DNA strands. Applications include systems chosen for interest in molecular electronics and biophysics. The methods involve the use of quantum dynamical and quantum chemical methods to develop parameters for model Hamiltonians, effective mode analysis to reduce the vibrational degrees of freedom that couple the electronic states, and non-Markovian master equations to compute transition and decoherence rates. A projection operator approach is used to identify important phonon modes. This work is having a broad impact in that better understanding of photophysical processes will lead to fabrication of efficient light emitting and light harvesting technologies. Understanding the dynamics of DNA photoexcitation is essential to determining the causes of photogenic mutation. Undergraduates and high school students are involved in this research, and outreach to a local museum is underway. A series of public, non-technical lectures in the local community is planned.