ERC Starting Grant · 2024
Accurate simulations of photochemical and photophysical processes at materials interfaces
The PhotoMat project will develop highly accurate methods for the prediction of excited-state properties and dynamics of materials interfaces based on ab initio Green's function theory in the GW approximation. Insight into the intricate processes unfolding after photoexcitation is crucial to realizing the vision of ‘materials by design’. A detailed understanding of experiment requires aid from theory. However, currently there is no computational method available, which can provide reliable excited-state nuclear forces for materials. I propose here to advance the GW-Bethe-Salpeter equation formalism (BSE@GW), which is computationally very expensive. While GW is considered the gold standard…
From the public funding record at EU CORDIS. Describes the funded project, not the reviews below.