Crystal structure prediction at finite temperatures
Abstract Crystal structure prediction is a central problem of crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration or, more commonly, global optimization, largely solved this problem and enabled fully n...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2023-10-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-023-01120-6 |