eargnawk / phonon-mode-projection

Phonon mode projection from AIMD simulation

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Phonon mode projection

This contains an example of phonon mode projection for reproducing Figure 3 from the paper:

Exploring anharmonic lattice dynamics and dielectric relations in niobate perovskites from first-principles self-consistent phonon calculations, npj Computational Materials 9, 154 (2023) ; https://doi.org/10.1038/s41524-023-01110-8

The normal mode decomposition is performed by projecting the structural information from the AIMD trajectory onto the soft phonon modes. Please refer to the paper for further details on the methodology and results.

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Phonon mode projection from AIMD simulation


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