Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter

• DOI: 10.48550/arxiv.2401.08793
• Publication Date: 2024-01-01
• Authors: Alina Kononov; Alexander White; K. A. Nichols; S. X. Hu; Andrew Baczewski
• Keywords: Stopping power

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of consistency its predictions across different implementations. This problem particularly acute in warm dense regime, where computational costs are high and experimental validation rare resource intensive. We report a comprehensive cross-verification power calculations conditions relevant inertial confinement fusion conducted using four TDDFT find excellent agreement among both post-processed time-resolved quantities alpha particles hydrogen. also analyze sensitivities wide range methodological details, including exchange-correlation model, pseudopotentials, initial conditions, observable which extracted, averaging procedures, projectile trajectory, finite-size effects. show that these trajectory-dependence, effects strongest influence, we discuss strategies controlling latter two considerations.