Fig. 6: Large-scale hybrid functional simulation of recombination dynamics in stoichiometric TiO2. | Nature Communications

Fig. 6: Large-scale hybrid functional simulation of recombination dynamics in stoichiometric TiO2.

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

Fig. 6

a The electron-hole recombination dynamics computed by different supercells from 2 × 2 × 2 with 48 atoms to 8 × 8 × 13 with 4992 atoms. b PBE and HSE functional predicted canonically averaged bandgap at 300K as the number of atoms in the supercell increases from 48, 216, 576, 1728 to 4992. c The scaling relationship between recombination lifetime and supercell size. The orange solid line with circle markers is the result predicted by Neural-Network Non-Adiabatic Molecular Dynamics (N2AMD) using HSE hybrid functional. The purple dashed line indicates a proportional relation between size and lifetime, for reference. Source data are provided as a Source Data file.

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