Rafael Gómez-Bombarelli

Vibrational, structural, and chemical fingerprints of ion diffusion in crystalline solids

Predicting mobile-ion self-diffusivity $D^*$ from molecular dynamics (MD) simulations is essential for identifying promising solid-state electrolytes, but directly simulating ion diffusion is computationally expensive, particularly with high-accuracy machine learning interatomic potentials (MLIPs). Diffusion is a slow,...