Static Electronic Density Response of Warm Dense Hydrogen: Ab initio Path Integral Monte Carlo Simulations

ORAL

Abstract

The properties of hydrogen under extreme conditions are important for many applications, including inertial confinement fusion and astrophysical models. A key quantity is given by the electronic density response to an external perturbation, which is probed in X-ray Thomson scattering (XRTS) experiments---the state of the art diagnostics from which system parameters like the free electron density ne, the electronic temperature Te, and the charge state Z can be inferred. In this work, we present highly accurate path integral Monte Carlo (PIMC) results for the static electronic density response of hydrogen. We obtain the static exchange--correlation (XC) kernel KXC, which is of central relevance for many applications, such as time-dependent density functional theory (TD-DFT). This gives us a first unbiased look into the electronic density response of hydrogen in the warm-dense matter regime, thereby opening up a gamut of avenues for future research.

*This work was partly funded by the Center for Advanced Systems Understanding (CASUS) which is financed by Germany's Federal Ministry of Education and Research (BMBF) and by the Saxon Ministry for Science, Culture and Tourism (SMWK) with tax funds on the basis of the budget approved by the Saxon State Parliament. The PIMC calculations were carried out at the Norddeutscher Verbund fuer Hoch- und Hoechstleistungsrechnen (HLRN) under grant shp00026, on a Bull Cluster at the Center for Information Services and High Performance Computing (ZIH) at Technische Universitaet Dresden, andon the cluster hemera at Helmholtz-Zentrum Dresden-Rossendorf (HZDR).

Publication: Phys. Rev. Lett. 129, 066402, https://arxiv.org/abs/2203.01797

Presenters

  • Maximilian P Boehme

    • Center for Advanced Systems Understanding

Authors

  • Maximilian P Boehme

    • Center for Advanced Systems Understanding
  • Zhandos A Moldabekov

    • Center for Advanced Systems Understanding
  • Jan Vorberger

    • Helmholtz Zentrum Dresden-Rossendorf
  • Tobias Dornheim

    • Helmholtz Zentrum Dresden-Rossendorf