| Autor: |
Chen, Zhanghui, Jia, Weile, Wang, Lin-Wang |
| Rok vydání: |
2016 |
| Předmět: |
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| Druh dokumentu: |
Working Paper |
| DOI: |
10.1016/j.cpc.2017.05.005 |
| Popis: |
This paper presents a fast method for global search of atomic structures at ab initio level. The structures global optimization (SGO) engine consists of a high-efficiency differential evolution algorithm, accelerated local relaxation methods and an ultrafast plane-wave density functional theory code run on GPU machines. It can search the global-minimum configurations of crystals, two-dimensional materials and quantum clusters without symmetry restriction 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. The exploration of carbon monolayer and platinum atomic clusters found several new stable configurations. |
| Databáze: |
arXiv |
| Externí odkaz: |
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