Electronic Structure Theory for Energy-Converting Systems – Balancing Accuracy and Efficiency in Density Functional Theory

Understanding and designing materials that efficiently convert light into other forms of energy represents a central challenge in contemporary materials science. In this talk, it will be shown how electronic structure theory—particularly density functional theory (DFT) and time-dependent DFT—can provide microscopic insight into such processes and guide the discovery of new functional materials. In the first part, two representative examples—organic semiconductors and light-harvesting photosynthetic bacteria—will be used to illustrate how computational approaches can elucidate structure–property relationships and support the identification of materials with improved energy-conversion performance, while keeping the discussion largely non-technical.

In the second part, recent developments in hybrid exchange–correlation functionals will be presented, with the aim of improving the quantitative accuracy of DFT for energy-converting materials. Key design principles, the balance between accuracy and computational efficiency, and the implications for predictive simulations of complex systems will be discussed.

Overall, the talk will provide both an accessible introduction to the role of electronic structure theory in energy materials and a perspective on current methodological advances.