project Molecular Dynamics trajectory onto a set of phonons #2287
Satinelamp
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Maybe this tutorial documentation can help you: |
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Background
After running MD of a supercell or a cluster, we'd like to know the excitation of different phonons, it would be helpful if Abacus could project the Molecular Dynamics (MD) trajectory and projects it onto a set of harmonic phonon modes obtained by Phonopy.
Describe the solution you'd like
I've seen some papers use the method called normal mode decomposition.
https://www.sciencedirect.com/science/article/abs/pii/S0008622315005230
https://wulixb.iphy.ac.cn/pdf-content/10.7498/aps.63.154704.pdf
Additional Context
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