First principles simulations of dense hydrogen - Archive ouverte HAL
Pré-Publication, Document De Travail Année : 2024

First principles simulations of dense hydrogen

Michael Bonitz
  • Fonction : Auteur
Jan Vorberger
  • Fonction : Auteur
Maximilian Böhme
  • Fonction : Auteur
David Ceperley
  • Fonction : Auteur
Alexey Filinov
  • Fonction : Auteur
Thomas Gawne
  • Fonction : Auteur
Frank Graziani
  • Fonction : Auteur
Gianluca Gregori
  • Fonction : Auteur
Paul Hamann
  • Fonction : Auteur
Stephanie Hansen
  • Fonction : Auteur
S.X Hu
  • Fonction : Auteur
Hanno Kählert
  • Fonction : Auteur
Valentin Karasiev
  • Fonction : Auteur
Uwe Kleinschmidt
  • Fonction : Auteur
Linda Kordts
  • Fonction : Auteur
Christopher Makait
  • Fonction : Auteur
Burkhard Militzer
  • Fonction : Auteur
Zhandos Moldabekov
  • Fonction : Auteur
Carlo Pierleoni
  • Fonction : Auteur
Martin Preising
  • Fonction : Auteur
Kushal Ramakrishna
  • Fonction : Auteur
Ronald Redmer
  • Fonction : Auteur
Sebastian Schwalbe
  • Fonction : Auteur
Pontus Svensson
  • Fonction : Auteur
Tobias Dornheim
  • Fonction : Auteur

Résumé

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement fusion. There exists experimental data for the equation of state, conductivity, and Thomson scattering spectra. However, the analysis of the measurements at extreme pressures and temperatures typically involves additional model assumptions, which makes it difficult to assess the accuracy of the experimental data. rigorously. On the other hand, theory and modeling have produced extensive collections of data. They originate from a very large variety of models and simulations including path integral Monte Carlo (PIMC) simulations, density functional theory (DFT), chemical models, machine-learned models, and combinations thereof. At the same time, each of these methods has fundamental limitations (fermion sign problem in PIMC, approximate exchange-correlation functionals of DFT, inconsistent interaction energy contributions in chemical models, etc.), so for some parameter ranges accurate predictions are difficult. Recently, a number of breakthroughs in first principle PIMC and DFT simulations were achieved which are discussed in this review. Here we use these results to benchmark different simulation methods. We present an update of the hydrogen phase diagram at high pressures, the expected phase transitions, and thermodynamic properties including the equation of state and momentum distribution. Furthermore, we discuss available dynamic results for warm dense hydrogen, including the conductivity, dynamic structure factor, plasmon dispersion, imaginary-time structure, and density response functions. We conclude by outlining strategies to combine different simulations to achieve accurate theoretical predictions.

Dates et versions

hal-04617002 , version 1 (19-06-2024)

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Michael Bonitz, Jan Vorberger, Mandy Bethkenhagen, Maximilian Böhme, David Ceperley, et al.. First principles simulations of dense hydrogen. 2024. ⟨hal-04617002⟩
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