Next Generation Material Chemistry

在这个项目中，将引入一些创新，使数十万种材料的计算筛选与当地的高性能计算资源。目标是寻找有机光电工业所需的光学特性（近红外发射器，上转换材料，延迟荧光，室温磷光，超辐射等）。该项目将结合结构数据库和商业上可获得的化合物数据库，目的是做出易于验证的预测。MIF提供的仪器可以在这个博士项目中对预测进行实验验证，因此可以获得一个小的实验室组件。基于密度泛函理论的计算方法将根据大量实验测量数据进行校准。该实验数据集的构建用于验证，例如基于“光化学手册”上的数据的数字化，是该项目的一部分。最后，这个项目的结果将与当前的物理模型和化学直觉进行分析，以寻找新的设计原则或物理观察，可以帮助新化合物的从头设计。在后一部分，学生将熟悉激发态动力学研究的理论方法。

In this project a number of innovations will be introduced to enable the computational screening of hundreds thousands materials with local HPC resources. The goal is to search for optical properties in demand from the organic optoelectronic industry (near infrared emitters, up-conversion materials, retarded fluorescence, room temperature phosphorescence, super-radiance etc.). The project will combine structural databases and databases of commercially available compounds with the intention of making easily verifiable predictions. Instrumentation available at the MIF may enable an experimental verification of the prediction within this PhD project who can therefore acquire a small lab-based component. The computational methodology, based on density functional theory, will be calibrated against a large data set of experimental measures. The construction of this experimental data set for validation, for example based on digitalizing the data on the 'Handbook of Photochemisty', is part of this project. Finally, the results of this project will be analysed in relation to the current physical models and chemical intuition in search of novel design principles or physical observations that can help the ex-novo design of new compounds. In this latter component, the student will familiarize with theoretical methods for the study of excited states dynamics.