A high-throughput framework for lattice dynamics
Abstract We develop an automated high-throughput workflow for calculating lattice dynamical properties from first principles including those dictated by anharmonicity. The pipeline automatically computes interatomic force constants (IFCs) up to 4th order from perturbed training supercells, and uses...
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| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-11-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-024-01437-w |
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