31 / 2026-03-05 12:13:44

Equations of State of Deuterium: First-Principles Prediction from Stochastic Density Functional Theory

equation of state,First principles calculations,deuterium,stochastic density functional theory,ABACUS

高压物理与材料科学 > 静高压物理与材料科学

The equation of state (EOS) of deuterium (D) under extreme conditions has been extensively investigated by both experimental and theoretical approaches, due to the critical role of deuterium in high-energy-density physics and inertial confinement fusion (ICF). Although first-principles computational methods have been widely used to study EOS of D, most methods still face fundamental limits that impede accuracy-efficiency tradeoff, for example, Kohn-Sham density functional theory (DFT) combined with molecular dynamics is highly accurate but become computationally prohibitive at extremely high temperatures and/or low densities [1][2]. Stochastic density functional theory (SDFT) implemented with plane wave basis [3] offers a solution to this challenge: by employing stochastic orbitals and Chebyshev expansion, the computational complexity is reduced to O(1/T); the intrinsic independence of stochastic orbitals removes inter-processor communication, leading to outstanding scalability across hundreds of cores. In this work, we employ SDFT method implemented in ABACUS [4][5], an open-sourcedensity functional theory software, to calculate the EOS of D. Results show that this approach preserves first-principles accuracy while offering excellent parallel efficiency and wide temperature applicability, serving as a robust tool for deuterium EOS research. Future work will extend this method to systematically study more key physical properties of deuterium, such as transport coefficients and opacity.

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