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arXiv · 1506.04242

A curved line search algorithm for atomic structure relaxation

Zhanghui Chen·Linwang Wang·Jingbo Li·Shushen Li
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Abstract

Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to dramatically accelerate this process. Results for metal clusters demonstrate the significant speedup of this method compared with conventional conjugate-gradient method.

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Zhanghui Chen, Linwang Wang, Jingbo Li, Shushen Li. 2015-06-13. A curved line search algorithm for atomic structure relaxation. https://doi.org/10.1103/physrevb.96.115141

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