Trajectory sampling and finite-size effects in first-principles stopping power calculations

Understand

Real-time time-dependent density functional theory (TDDFT) is presently the most accurate available method for computing electronic stopping powers from first principles.

• However, obtaining application-relevant results often involves either costly averages over multiple calculations or ad hoc selection of a representative ion trajectory.
• We consider a broadly applicable, quantitative metric for evaluating and optimizing trajectories in this context.
• This methodology enables rigorous analysis of the failure modes of various common trajectory choices in crystalline materials.