CAREER: Characterization of excited electronic states of DNA using novel algorithms based on time-dependent density functional theory

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John Herbert of Ohio State University is supported by a CAREER award from the Theoretical and Computational Chemistry program. The PI is devising computational methods to characterize excited electronic states of DNA using novel algorithms based on time-dependent density functional theory (TDDFT). The project has three principal objectives: to develop a suite of new methods based upon TDDFT that will enable accurate calculation of electronically excited states in systems containing hundreds of atoms; to apply these methods to large oligomers of duplex DNA; and to elucidate the nature of singlet and triplet excited states in such systems. The research is shedding light on the nature of the interaction between light and DNA, a key molecule in living systems. The work is also expected to result in insights about optically-driven nanoscale devices, such as dye-sensitized nanoparticles. The PI is also developing modules based on this research for use with the NSF-funded Research Experiences to Enhance Learning, or REEL, program that is bringing research experiences to undergraduates at a variety of institutions across Ohio.