March 8, 2021 Dataset Open Access

Data for: "First-principles modeling of plasmons in aluminum under ambient and extreme conditions"

Ramakrishna, Kushal; Cangi, Attila; Dornheim, Tobias; Vorberger, Jan; Baczewski, Andrew

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic
scattering diagnostics in many experiments. We highlight the utility of linear-response time-dependent density
functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties.
We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions
and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon
lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models
such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static
local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We
conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories
and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure
to capture the complicated physics contained in the dynamic structure factor in its full breadth.