Ultrafast Nonthermal Lattice Destabilization and Suppression of Polar Optical Scattering in Electronically Excited $\hat{I}\pm$-SiO${}_2$ from First-Principles and Deep Neural Network Potential Modeling

Iyyappa Rajan Panneerselvam, Mark Yeung, Charlotte Palmer +2

We present a multiscale first-principles-to-machine-learning approach to investigate ultrafast lattice dynamics in electronically excited $\hat{I}\pm$-SiO${}_2$. Ab initio molecular dynamics…