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of single dye molecules or their aggregates using ab-initio methods. This will involve describing the molecule’s vibronic structure and engineering its emission properties, e.g., by controlling the molecule’s
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formation of polyhalogens. The applied methods will include first principles methods like DFT, both for finite and periodic systems, ab initio molecular dynamics simulations and calculations of various
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theoretical and practical experience with machine learning methods, especially for training of machine learning potentials - development and utilization of ab initio electronic-structure methodology - previous
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the successful software package VASP (Vienna ab-initio Simulation Package). Currently, the group consists of two full professors, one associate professor, several postdocs and about 10 PhD and master students
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that enhance the performance of thin-film solar cells. LightTrap covers the entire discovery chain, from ab initio calculations and photonic simulations to materials synthesis and nanostructuring, all guided by