Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its Application

Abstract

Elongation (ELG) method-based property optimization (POPT) is an effective approach for designing large systems from one terminal to the other. An alternating multi-directional ELG method is introduced to enable alternating POPT for complex systems with multiple growth directions, improving efficiency. (Hyper)polarizabilities of donor-acceptor-substituted polydiacetylenes (PDAs) aligned along the $z$-axis are optimized by alternating POPT, where donor- and acceptor-substituted diacetylene monomers are alternately selected and attached to two PDA terminals. Alternating POPT's capability in designing systems with expected properties, efficiency, and accuracy has been validated. For $n$ types of donor and acceptor groups, the existing simultaneous ELG-based POPT requires calculating $n^2$ combinations, as monomers are simultaneously attached in both elongation directions. In contrast, the alternating ELG-based POPT only requires $2n$ combinations, halving the number of basis functions involved in calculations and significantly enhancing efficiency.