Electronic Moment Tensor Potentials include both electronic and vibrational degrees of freedom
Abstract We present the electronic moment tensor potentials (eMTPs), a class of machine-learning interatomic models and a generalization of the classical MTPs, reproducing both the electronic and vibrational degrees of freedom, up to the accuracy of ab initio calculations. Following the original pol...
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| 主要な著者: | , , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
Nature Portfolio
2024-02-01
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| シリーズ: | npj Computational Materials |
| オンライン･アクセス: | https://doi.org/10.1038/s41524-024-01222-9 |
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