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

被引：1

作者：

Lin, Shichen ^{[1
]}

Orimoto, Yuuichi ^{[2
]}

Aoki, Yuriko ^{[2
]}

机构：

[1] Kyushu Univ, Interdisciplinary Grad Sch Engn Sci, Fukuoka, Japan

[2] Kyushu Univ, Interdisciplinary Grad Sch Engn Sci, Dept Mol & Mat Sci, Fukuoka, Japan

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2025年 / 46卷 / 05期

基金：

日本科学技术振兴机构; 日本学术振兴会;

关键词：

molecular design; non-linear optics; the elongation method; NONLINEAR-OPTICAL POLARIZABILITIES; AB-INITIO; CUTOFF TECHNIQUE; LARGE SYSTEMS; GEOMETRY OPTIMIZATION; MATERIALS DESIGN; POLYMERS; DENSITY; LOCALIZATION; MOLECULES;

D O I：

10.1002/jcc.70058

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 sys-tems with multiple growth directions, improving efficiency. (Hyper)polarizabilities of donor-acceptor-substituted polydiacet-ylenes (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 simul-taneous ELG-based POPT requires calculating n2 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.

引用

页数：15

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