English

Embedding theory contributions to average atom models for warm dense matter

Materials Science 2024-09-04 v1 Computational Physics Plasma Physics

Abstract

Accurate modeling in the warm dense matter regime is a persistent challenge with the most detailed models such as quantum molecular dynamics and path integral Monte Carlo being immensely computationally expensive. Density functional theory (DFT)-based average atom models (AAM) offer significant speed-ups in calculation times while still retaining fair accuracy in evaluating equations of state, mean ionizations, and more. Despite their success, AAMs struggle to precisely account for electronic interactions -- in particular, they do not account for effects on the kinetic energy arising from overlaps in neighboring atom densities. We aim to enhance these models by including such interactions via the non-additive kinetic potential vnaddv^{\rm nadd} as in DFT embedding theories. vnaddv^{\rm nadd} can be computed using Thomas-Fermi, von Weizs\"acker, or more sophisticated kinetic energy functionals. The proposed model introduces vnaddv^{\rm nadd} as a novel interaction term in existing ion-correlation models, which include interactions beyond the central atom. We have applied this model to hydrogen at 5 eV and densities ranging 0.008 to 0.8 g/cm3^3, and investigated the effects of vnaddv^{\rm nadd} on electron densities, Kohn-Sham energy level shifts, mean ionization, and total energies.

Keywords

Cite

@article{arxiv.2409.02105,
  title  = {Embedding theory contributions to average atom models for warm dense matter},
  author = {Sameen Yunus and David A. Strubbe},
  journal= {arXiv preprint arXiv:2409.02105},
  year   = {2024}
}

Comments

23 pages, 4 figures, 1 table

R2 v1 2026-06-28T18:32:59.293Z