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

被引:4
|
作者
Kononov, Alina [1 ]
White, Alexander J. [2 ]
Nichols, Katarina A. [3 ,4 ]
Hu, S. X. [3 ,4 ,5 ]
Baczewski, Andrew D. [1 ]
机构
[1] Sandia Natl Labs, Ctr Comp Res, Albuquerque, NM 87123 USA
[2] Los Alamos Natl Lab, Los Alamos, NM 87545 USA
[3] Univ Rochester, Lab Laser Energet, Rochester, NY 14623 USA
[4] Univ Rochester, Dept Phys & Astron, Rochester, NY 14623 USA
[5] Univ Rochester, Dept Mech Engn, Rochester, NY 14623 USA
关键词
TOTAL-ENERGY CALCULATIONS; DYNAMICS; PSEUDOPOTENTIALS;
D O I
10.1063/5.0198008
中图分类号
O35 [流体力学]; O53 [等离子体物理学];
学科分类号
070204 ; 080103 ; 080704 ;
摘要
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.
引用
收藏
页数:11
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