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

Kononov, Alina; White, Alexander J.; Nichols, Katarina A.; Hu, S. X.; Baczewski, Andrew D.

doi:10.1063/5.0198008

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

Journal Article · 18 April 2024 · Physics of Plasmas

DOI: https://doi.org/10.1063/5.0198008 · OSTI ID:2567955

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

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); University of Rochester, NY (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: 89233218CNA000001; NA0003525; NA0004144

OSTI ID:: 2567955

Report Number(s):: LA-UR-24-20328; 043904

Journal Information:: Physics of Plasmas, Journal Name: Physics of Plasmas Journal Issue: 4 Vol. 31; ISSN 1070-664X

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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

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