Materials for Solar Energy Capture and Conversion by Scalable All-Electron First-Principles Simulations

First-principles computational approaches are making steady progress to quantitatively predict, for specific materials, the conceptual phenomena that are central to phase stability, energy capture, energy conversion, and transport. This talk outlines the vision behind and ongoing evolution of an efficient, accurate all-electron computational framework for such simulations, FHI-aims [1], begun from scratch over ten years ago and now a global development by a large group of scientists and engineers spread around the globe. The primary methods are density-functional theory for ground-state properties and many-body approaches to capture excited-state phenomena. We highlight ongoing developments that extend our reach for hybrid density functional theory and the GW approach for charged excitations. The talk will then focus on understanding and predicting, in close collaboration with experimental colleagues, new energy conversion materials including carbon-nitrogen based materials for photochemical hydrogen evolution and new multinary materials for photovoltaics. Finally, we show how these approaches aid the discovery of new hybrid organic-inorganic materials incorporating complex organic molecules for energy and electronic applications.

[1] V. Blum et al., Computer Physics Communications 180, 2175 (2009);