Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory
Abstract
We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor , the static structure factor , and the interaction energy . The ESA combines the recent neural-net representation [\textit{J. Chem. Phys.} \textbf{151}, 194104 (2019)] of the temperature dependent LFC in the exact static limit with a consistent large wave-number limit obtained from Quantum Monte-Carlo data of the on-top pair distribution function . It is suited for a straightforward integration into existing codes. We demonstrate the importance of the LFC for practical applications by re-evaluating the results of the recent {X-ray Thomson scattering experiment on aluminum} by Sperling \textit{et al.}~[\textit{Phys. Rev. Lett.} \textbf{115}, 115001 (2015)]. We find that an accurate incorporation of electronic correlations {in terms of the ESA} leads to a different prediction of the inelastic scattering spectrum than obtained from state-of-the-art models like the Mermin approach or linear-response time-dependent density functional theory. Furthermore, the ESA scheme is particularly relevant for the development of advanced exchange-correlation functionals in density functional theory.
Keywords
Cite
@article{arxiv.2008.02165,
title = {Effective Static Approximation: A Fast and Reliable Tool for Warm Dense Matter Theory},
author = {Tobias Dornheim and Attila Cangi and Kushal Ramakrishna and Maximilian Böhme and Shigenori Tanaka and Jan Vorberger},
journal= {arXiv preprint arXiv:2008.02165},
year = {2022}
}