High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers.

ABSTRACT: 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 t

SUBMITTER: Wilbraham L 

PROVIDER: S-EPMC6307085 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature