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High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers.
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-07-16 , DOI: 10.1021/acs.jcim.8b00256 Liam Wilbraham 1 , Enrico Berardo 2 , Lukas Turcani 2 , Kim E Jelfs 2 , Martijn A Zwijnenburg 1
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-07-16 , DOI: 10.1021/acs.jcim.8b00256 Liam Wilbraham 1 , Enrico Berardo 2 , Lukas Turcani 2 , Kim E Jelfs 2 , Martijn A Zwijnenburg 1
Affiliation
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We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (Time-Dependent) Density Functional Theory ((TD)DFT) data computed for a representative diverse set of (co)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.
中文翻译：
共轭聚合物的光电性能的高通量筛选方法。
我们为共轭聚合物的光学和电子性质提出了一种通用的高通量虚拟筛选方法。这种方法利用了Grimme和同事最近开发的xTB系列低计算成本密度功能紧密绑定方法，并在此校准为针对（时间相关）密度泛函理论（（TD）DFT）数据计算得出的代表性的各种（共）聚合物。然后，可以将使用线性模型从所得校准中得出的参数应用于新聚合物的xTB衍生结果，从而生成近似DFT质量的数据，而计算成本却降低了几个数量级。结果，在进行了标定的初步计算投资之后，该方法可以用于快速，准确地筛选用于目标应用的数千种聚合物的数量级。
更新日期：2018-06-25
中文翻译：
共轭聚合物的光电性能的高通量筛选方法。
我们为共轭聚合物的光学和电子性质提出了一种通用的高通量虚拟筛选方法。这种方法利用了Grimme和同事最近开发的xTB系列低计算成本密度功能紧密绑定方法，并在此校准为针对（时间相关）密度泛函理论（（TD）DFT）数据计算得出的代表性的各种（共）聚合物。然后，可以将使用线性模型从所得校准中得出的参数应用于新聚合物的xTB衍生结果，从而生成近似DFT质量的数据，而计算成本却降低了几个数量级。结果，在进行了标定的初步计算投资之后，该方法可以用于快速，准确地筛选用于目标应用的数千种聚合物的数量级。
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