Application of Elongation Method-Based Alternating Property Optimization: (Hyper)polarizability of Substituted Polyfuran

The alternating property optimization (POPT) approach was employed to optimize the (hyper)polarizabilities of donor-acceptor-substituted polyfuran (PFu). The capability of the alternating POPT to design systems with specific properties was further demonstrated by the results, and its accuracy was validated. In both the αzz-maximizing and αzz-minimizing POPT, the selected monomers exhibited clear and consistent patterns, which may provide useful insights for the future design of PFu-based materials. Combined with the POPT results, the comparison of CPU time between the alternating POPT and the existing simultaneous POPT further demonstrated the reliability and efficiency of alternating POPT while handling systems growing along multiple directions.