Toward first principles-based simulations of dense hydrogen

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 principles PIMC as well as in 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 that are based on first principles.

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Publication Details

Journal
Physics of Plasmas
Published
2024-11-01
DOI
https://doi.org/10.1063/5.0219405
Citations
59
Primary Topic
Advanced Chemical Physics Studies
Type
article
Field-Weighted Citation Impact
19.92

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article

Toward first principles-based simulations of dense hydrogen

S. X. Hu, Sebastian Schwalbe, A. Filinov, Carlo Pierleoni et al.
59 citations
Physics of Plasmas
Advanced Chemical Physics Studies
19.92
article

Toward first principles-based simulations of dense hydrogen

S. X. Hu, Sebastian Schwalbe, A. Filinov, Carlo Pierleoni, David M. Ceperley, Jan Vorberger, Tobias Dornheim, Christopher Makait, Burkhard Militzer, M. Bönitz, R. Redmer, Martin Preising, G. Gregori, Maximilian Böhme, Frank Graziani, H. Kählert, Kushal Ramakrishna, Uwe Kleinschmidt, Paul Hamann, Valentin V. Karasiev, Mandy Bethkenhagen, Stephanie B. Hansen, Linda Kordts, Zhandos A. Moldabekov, Thomas Gawne, Pontus Svensson, Markus Holzmann
article en
59 citations

Abstract

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 principles PIMC as well as in 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 that are based on first principles.

Physics of PlasmasVol. 31(11)
Lawrence Livermore National Laboratory (US), Centre National de la Recherche Scientifique (FR), Planetary Science Institute (US), École Polytechnique (FR), University of Illinois Urbana-Champaign (US), University of L'Aquila (IT), Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR), Helmholtz-Zentrum Dresden-Rossendorf (DE), Interface (United States) (US), Christian-Albrechts-Universität zu Kiel (DE), Sorbonne Université (FR), University of Oxford (GB), Laboratoire pour l'Utilisation des Lasers Intenses (FR), Sandia National Laboratories (US), Energetics (United States) (US), Center for Advanced Systems Understanding (DE), University of Rostock (DE), University of Rochester (US), Technische Universität Dresden (DE), Université Grenoble Alpes (FR), University of California, Berkeley (US)
National Science Foundation, U.S. Department of Energy, Istituto Nazionale di Alta Matematica "Francesco Severi", Deutsche Forschungsgemeinschaft, Bundesministerium für Bildung und Forschung, Sandia National Laboratories, HORIZON EUROPE European Research Council
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Advanced Chemical Physics Studies
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