Fig. 5: Nonradiative recombination dynamics predicted by different exchange-correlation functionals. | Nature Communications

Fig. 5: Nonradiative recombination dynamics predicted by different exchange-correlation functionals.

From: Advancing nonadiabatic molecular dynamics simulations in solids with E(3) equivariant deep neural hamiltonians

Fig. 5: Nonradiative recombination dynamics predicted by different exchange-correlation functionals.The alternative text for this image may have been generated using AI.

a Schematic band structures and frontier orbital wavefunctions calculated by traditional functional PBE, scissor-corrected PBE, and hybrid functional HSE. Hybrid functional predicts larger band gaps and more localized wavefunctions. The valence bands and conduction bands are represented by purple and orange parabolic curves respectively. b, c Different exchange-correlation functionals predicted electron-hole recombination dynamics in b TiO2 and c GaAs. (Inset of b and c. Geometry structures of TiO2 and GaAs.) Source data are provided as a Source Data file.

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