Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2024
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| _version_ | 1866917569377599488 |
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| author | Kononov, Alina White, Alexander J. Nichols, Katarina A. Hu, S. X. Baczewski, Andrew D. |
| author_facet | Kononov, Alina White, Alexander J. Nichols, Katarina A. Hu, S. X. Baczewski, Andrew D. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2401_08793 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | 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. Computational Physics Plasma Physics 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. |
| title | Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter |
| topic | Computational Physics Plasma Physics |
| url | https://arxiv.org/abs/2401.08793 |