A curved line search algorithm for atomic structure relaxation
Materials Science
2017-09-27 v1
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.
Cite
@article{arxiv.1506.04242,
title = {A curved line search algorithm for atomic structure relaxation},
author = {Zhanghui Chen and Linwang Wang and Jingbo Li and Shushen Li},
journal= {arXiv preprint arXiv:1506.04242},
year = {2017}
}