O1NumHess:,使O(1)

Bo Wang1, Shaohang Luo2, Zikuan Wang1

  • 1Qingdao Institute for Theoretical and Computational Sciences, Center for Optics Research and Engineering, Shandong University, Qingdao, Shandong 266237, P. R. China.

概括

一个新的算法,O1NumHess,使用O(1) 梯度高效地计算分子Hessian,利用偏斜的低等级属性. 这种方法提供了与传统技术相比的准确性,同时显著提高了计算速度.

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