15559

SGO: An ultrafast engine for atomic structure global optimization by differential evolution

Zhanghui Chen, Lin-Wang Wang
Materials Sciences Division, Lawrence Berkeley National Laboratory, One Cyclotron Road, Mail Stop 50F, Berkeley, California 94720, United States
arXiv:1603.02732 [cond-mat.mtrl-sci], (8 Mar 2016)
@article{chen2016ultrafast,

   title={SGO: An ultrafast engine for atomic structure global optimization by differential evolution},

   author={Chen, Zhanghui and Wang, Lin-Wang},

   year={2016},

   month={mar},

   archivePrefix={"arXiv"},

   primaryClass={cond-mat.mtrl-sci}

}

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This paper presents a fast method for global search of atomic structures. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation methods and an ultrafast density functional theory plane-wave code run on GPU machines. It can search the global minimum configuration of crystals, two-dimensional materials and quantum clusters in a very short time (half or several hours). The engine is also able to search the energy landscape of a given system, which is useful for exploration of materials properties for emerging applications.
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