Deep Variational Free Energy Calculation of Hydrogen Hugoniot

arXiv:2507.18540 · cond-mat.str-el, cs.LG, physics.comp-ph · Submitted 2025-07-24 · Read on arXiv

cond-mat.str-el, cs.LG, physics.comp-ph

Submitted: 2025-07-24

Updated: 2025-12-22

Comments: 8+18 pages, 4+12 figures, for source code and raw data, see https://github.com/fermiflow/Hugoniot, https://github.com/ZihangL/hqc, https://huggingface.co/datasets/Kelvin2025q/hugoniot

Journal ref: Phys. Rev. Lett. 136, 076504 (2026)

DOI: 10.1103/8zn5-6dnt

Code: https://github.com/fermiflow/Hugoniot

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Benchmark — 10× in this paper · explained in 2 episodes
• Accuracy — 5× in this paper · explained in 1 episode
• Transformer — 5× in this paper · explained in 2 episodes
• Generative Model — 4× in this paper · explained in 2 episodes
• Generative Models — 4× in this paper · explained in 2 episodes
• Loss Function — 4× in this paper · explained in 2 episodes
• Normalizing Flow — 4× in this paper · explained in 3 episodes
• Ab Initio — 3× in this paper · explained in 1 episode
• Consistency — 2× in this paper · explained in 3 episodes
• Adam — 1× in this paper · explained in 2 episodes
• Alternation — 1× in this paper · explained in 1 episode
• Benchmarking — 1× in this paper · explained in 3 episodes
• Core — 1× in this paper · explained in 2 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Equation of State (EoS) — 1× in this paper · explained in 4 episodes
• Fine-Tuning — 1× in this paper · explained in 5 episodes
• Gaussian Plane Waves — 1× in this paper

Sources

• Roadmap for warm dense matter physics
• Path Integral Calculations of the Hydrogen Hugoniot Using Augmented Nodes
• Quantum Anharmonic Effects in Hydrogen-Bond Symmetrization of High-Pressure Ice
• Neural Wave Functions for High-Pressure Atomic Hydrogen
• Study of the uniform electron gas through parametrized partition functions
• Fermionic free energies from \textit{ab initio} path integral Monte Carlo simulations of fictitious identical particles
• Accelerated free energy estimation in ab initio path integral Monte Carlo simulations

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