Enhancing crystal structure prediction by decomposition and evolution schemes based on graph theory
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows exponentially with the system size. In this work, we proposed two cro...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co. Ltd.
2021-07-01
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| Series: | Fundamental Research |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667325821000947 |