Prof. Dr. Annika Bande

A. Bande leads the research group Optical Materials: Computational Methods in the Institute of Inorganic Chemistry. In PhoenixD she contributes to the discovery and computational characterization of new, adaptive materials and to the development of efficient and versatile simulation techniques.

One topical focus lies in electron dynamics techniques for the simulation of light-induced electronic processes in molecular or nanostructured materials at an attosecond time scale. These methods can address light-driven resonance energy transfer processes among nanoparticles assembled in a host material, e.g. germanium in silicon, to stabilize excitons with desired properties [1]. It can likewise optically switch among states in adaptive materials based on molecular chromophores. For time-efficient calculations, the group-owned code Jellyfish [2] is prepared for execution on quantum computers [3]. In optical material design, theory plays a key role complementing synthesis and analysis by providing multi-scale structure and property calculations of nanostructured, functional materials [4]. Here the group replaces computationally demanding quantum-chemistry calculations by explainable machine learning predictions of material properties as, e.g., optical gaps [5] or spectroscopic fingerprints [6]. This latter part is hand in hand with the PhoenixD cooperation partner Helmholtz-Zentrum Berlin.