Electron thermal diffuse scattering is shown to be sensitive to subtle changes in atomic vibrations and shows promise in assessing lattice dynamics at nanometer resolution. Here, we demonstrate that machine-learned interatomic potentials (MLIPs) and path-integral molecular dynamics can accurately capture the potential energy landscape and lattice dynamics needed to describe electron thermal diffuse scattering. Using ${\mathrm{SrTiO}}_3$ as a test bed at cryogenic and room temperatures, we compare electron thermal diffuse scattering simulations using different approximations to incorporate thermal motion. Only when the simulations are based on quantum mechanically accurate MLIPs in combination with path-integral molecular dynamics that include nuclear quantum effects is there excellent agreement with experiments.

• Received 7 March 2023
• Revised 12 January 2024
• Accepted 25 January 2024

DOI:https://doi.org/10.1103/PhysRevLett.132.086301