Reliable crystal structure predictions from first principles
Developing theoretical frameworks to predict new polymorphs is highly desirable. Here the authors present an ab initio based force-field approach for crystal structure prediction offering a dramatic computational speed-up over fully ab initio schemes.
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-06-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-30692-y |