Density functional theory is widely used to model the structure and properties of conjugated polymers. New density functional approximations provide improved accuracy for many properties, while remaining computationally inexpensive enough to model large systems. This talk reviews the development of screened hybrid and 'Rung 3.5' density functionals, and our applications to bulk polymer structure, polymer band structrures, polythiophene synthesis, and the prediction of new conjugated materials. The figure below, adapted from J. Chem. Phys. 134, 184105 (2011), illustrates these methods' predictions for the band gaps of 11 conjugated polymers. 

Simulating conjugated polymers using density functional theory

247th National Meeting (2014)

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