3 papers
cond-mat.mtrl-sci2026
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
astro-ph.EP2025
Accurate and thermodynamically consistent hydrogen equation of state for planetary modeling with flow matching
Hao Xie, Saburo Howard, Guglielmo Mazzola
Accurate determination of the equation of state of dense hydrogen is essential for understanding gas giants. Currently, there is still no consensus on methods for calculating its e…
astro-ph.EP2025
A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
Cesare Cozza, Kousuke Nakano, Saburo Howard +3
First-principle modeling of dense hydrogen is crucial in materials and planetary sciences. Despite its apparent simplicity, predicting the ionic and electronic structure of hydroge…