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 |
| _version_ | 1811258009917063168 |
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| author | Rahul Nikhar Krzysztof Szalewicz |
| author_facet | Rahul Nikhar Krzysztof Szalewicz |
| author_sort | Rahul Nikhar |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-12T18:06:32Z |
| format | Article |
| id | doaj.art-b6895b99631d4e1abf4d2954e6bc19e6 |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-04-12T18:06:32Z |
| publishDate | 2022-06-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-b6895b99631d4e1abf4d2954e6bc19e62022-12-22T03:21:58ZengNature PortfolioNature Communications2041-17232022-06-011311910.1038/s41467-022-30692-yReliable crystal structure predictions from first principlesRahul Nikhar0Krzysztof Szalewicz1Department of Physics and Astronomy, University of DelawareDepartment of Physics and Astronomy, University of DelawareDeveloping 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.https://doi.org/10.1038/s41467-022-30692-y |
| spellingShingle | Rahul Nikhar Krzysztof Szalewicz Reliable crystal structure predictions from first principles Nature Communications |
| title | Reliable crystal structure predictions from first principles |
| title_full | Reliable crystal structure predictions from first principles |
| title_fullStr | Reliable crystal structure predictions from first principles |
| title_full_unstemmed | Reliable crystal structure predictions from first principles |
| title_short | Reliable crystal structure predictions from first principles |
| title_sort | reliable crystal structure predictions from first principles |
| url | https://doi.org/10.1038/s41467-022-30692-y |
| work_keys_str_mv | AT rahulnikhar reliablecrystalstructurepredictionsfromfirstprinciples AT krzysztofszalewicz reliablecrystalstructurepredictionsfromfirstprinciples |