具有两个爬升图像的轻推弹性带方法：寻找复杂能量图景中的过渡态
Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes
摘要：
改进了轻推弹性带（NEB）方法，引入了两个攀登图像（C2-NEB），使之能在复杂的能量环境中寻找过渡态，如具有蛇形最小能量路径（MEP）的能量环境.如果单个攀爬图像（C1-NEB）成功找到TS，则C2-NEB以更高的稳定性和准确性找到它。然而，C2-NEB适用于更复杂的情况，其中C1-NEB错过TS，因为鞍点附近的MEP和NEB方向不同。一般来说，C2-NEB不仅能找到TS，还能保证攀爬图像从MEP的相对两侧接近TS，并从三个图像（能量最高的图像及其攀爬邻居）中估计准确性。C2-NEB适用于固定单元NEB和广义固态NEB（SS-NEB）。
英文摘要：
The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with higher stability and accuracy. However, C2-NEB is suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS but guarantees that the climbing images approach it from the opposite sides along the MEP, and it estimates accuracy from the three images: the highest-energy one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the generalized solid-state NEB (SS-NEB).
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
