Embedding theory contributions to average atom models for warm dense matter
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 as in DFT embedding theories. can be computed using Thomas-Fermi, von Weizs\"acker, or more sophisticated kinetic energy functionals. The proposed model introduces 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/cm, and investigated the effects of 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