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The nudged-elastic band (NEB) method is modified with concomitant twoclimbing images (C2-NEB) to find a transition state (TS) in complex energylandscapes, such as those with serpentine minimal energy path (MEP). If asingle climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it withhigher stability and accuracy. However, C2-NEB is suitable for more complexcases, where C1-NEB misses the TS because the MEP and NEB directions near thesaddle point are different. Generally, C2-NEB not only finds the TS butguarantees that the climbing images approach it from the opposite sides alongthe MEP, and it estimates accuracy from the three images: the highest-energyone and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and thegeneralized solid-state NEB (SS-NEB).

Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes