Modeling of warm dense hydrogen via explicit real-time electron dynamics: dynamic structure factors

Journal article

We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the electron dynamics during ion evolution. First, a semiclassical method is discussed, which is corrected based on known quantum constraints, and second, a direct computation of the density response function within the molecular dynamics. The wave-packet models are compared to PIMC and DFT-MD for the static and low-frequency behavior. For the high-frequency behavior the models recover the expected behavior in the limits of small and large momentum transfers and show the characteristic flattening of the plasmon dispersion for intermediate momentum transfers due to interactions, in agreement with commonly used models for x-ray Thomson scattering. By modeling the electrons and ions on an equal footing, both the ion and free electron part of the spectrum can now be treated within a single framework where we simultaneously resolve the ion-acoustic and plasmon mode, with a self-consistent description of collisions and screening.

Authors: Svensson, P; Aziz, Y; Dornheim, T; Azadi, S; Hollebon, P

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review E
• Volume: 110
• Article number: 055205
• Publication date: 2024-11-18
• Acceptance date: 2024-10-08
• DOI: 10.1103/PhysRevE.110.055205
• EISSN: 2470-0053
• ISSN: 2470-0045
• Language: English
• Keywords: WPMD; FFR; dynamic structure factor; XRTS; X-ray Thomson scattering; Chihara decomposition; wave packet molecular dynamics; warm dense matter