Effective Static Approximation: A Fast and Reliable Tool for Warm-Dense Matter Theory

Tobias Dornheim, Attila Cangi, Kushal Ramakrishna, Maximilian Böhme, Shigenori Tanaka, and Jan Vorberger
Phys. Rev. Lett. 125, 235001 – Published 1 December 2020
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Abstract

We present an 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 S(q,ω), the static structure factor S(q), and the interaction energy v. The ESA combines the recent neural-net representation by T. Dornheim et al., [J. Chem. Phys. 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 g(0). It is suited for a straightforward integration into existing codes. We demonstrate the importance of the LFC for practical applications by reevaluating the results of the recent x-ray Thomson scattering experiment on aluminum by Sperling et al. [Phys. Rev. Lett. 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.

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  • Received 6 August 2020
  • Revised 12 October 2020
  • Accepted 3 November 2020

DOI:https://doi.org/10.1103/PhysRevLett.125.235001

© 2020 American Physical Society

Physics Subject Headings (PhySH)

Statistical Physics & Thermodynamics

Authors & Affiliations

Tobias Dornheim1,*, Attila Cangi1, Kushal Ramakrishna2,3,1, Maximilian Böhme1,3, Shigenori Tanaka4, and Jan Vorberger2

  • 1Center for Advanced Systems Understanding (CASUS), D-02826 Görlitz, Germany
  • 2Helmholtz-Zentrum Dresden-Rossendorf (HZDR), D-01328 Dresden, Germany
  • 3Technische Universität Dresden, D-01062 Dresden, Germany
  • 4Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan

  • *t.dornheim@hzdr.de

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Issue

Vol. 125, Iss. 23 — 4 December 2020

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