L. Pédesseau

Constructing density functional tight-binding parameters for electronic structure modeling of lead-bromide perovskites, perovskitoids, and related structures.

Density functional tight-binding (DFTB), a semi-empirical approach rooted in density functional theory, is well-suited for simulating large periodic systems. Following Jiang et al. [Phys. Rev. Mater. 9, 023803 (2025)], we have specifically tailored DFTB parameters for accurate electronic bandgap calculations in both th...