Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.
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Dynamic charges effect on infrared dielectric response of polar materials
Dynamic charges in a qNEP model become essential at high temperatures for correctly predicting longitudinal optical phonon features and infrared reflectance in TiO2 via Green-Kubo MD.