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J Chem Phys. 2011 May 14;134(18):184105. doi: 10.1063/1.3589145.

Comparing modern density functionals for conjugated polymer band structures: screened hybrid, Minnesota, and Rung 3.5 approximations.

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  • 1Department of Chemistry, Texas Christian University, Fort Worth, Texas 76109, USA.


Semiconducting polymers with π-conjugated backbones show promise in fields such as photovoltaics. Practical applications of conjugated polymers require precise control over the polymer's electronic band structure. Several new classes of density functional approximation, including screened hybrids, semilocal Minnesota functionals, and Rung 3.5 functionals, show potential for improved predictions of conjugated polymer band structures. This work compares these methods to standard global hybrid density functionals for bandgaps and band structures of representative conjugated polymers. The new methods exhibit particular promise for modeling three-dimensionally periodic bulk polymers, which can be problematic for global hybrids.

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