Developing electron dynamics into a tool for 21st century chemistry simulations Check Access

The theory of electron dynamics solves the time-dependent Schrödinger equation and allows to predict the electronic motion in molecular structures. It enables an understanding of the fundamentals of chemical reactivity and of intricate ultrafast and light-driven processes. However, the most accurate wave function-based techniques reach their computational limits at an order of some ten electrons! At the same time, electron dynamics is challenged by complex and large-scale material-scientific problems relevant to modern society. This review shows how some of the major methodological and computational obstacles can be overcome. A most intuitive, fundamental understanding of electron dynamics is fostered by didactically sound visualization tools. For realistic calculations of (large) target structures in their true environment, description of energy and charge transfer processes among electrons and nuclei in the neighborhood are established. Moreover, different ways of modeling nano-sized structures are considered. For those, real-time density-functional theory develops into a versatile compute technology. Last but not least, modern compute strategies, machine learning from the field of data science, and quantum simulations from the field of quantum information technology, are explored for their use in electron dynamics computations.