collaborators

1 paper

cond-mat.mtrl-sci2026

Trust-Limited Machine-Learning-Accelerated Nudged Elastic Band Calculations for Small-Polaron Hopping in Rutile TiO2

Ashish Kumar Singh, Irina V. Lebedeva

Nudged elastic band (NEB) calculations of small-polaron hopping are demanding because nuclear motion is coupled to a self-consistent localized electronic state. Near the charge-tra…