Optical Properties of Chiral Perovskites: The Role of Electrostatic Embedding in Correcting the Accuracy of Exchange-Correlation Functionals

The accurate modeling of the excited-state landscapes in chiral materials requires an optimal balance between the description of their electronic structure and the influence of environmental effects. In this contribution, using a prototypical lead-halide chiral perovskite, we show that embedding a chromophore in point charges has a beneficial effect in correcting the spurious representation of charge transfer states arising from hybrid or semilocal approximations within density-functional theory (DFT). Notably, the effect of the embedding also outperforms the