Science & ResearchJul 20, 2026
Optimal transition states for polaron hopping transport without supercells
Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials.
Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell calculations of transition states, but these suffer from polaron self-interaction, spurious electrostatics,…
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