3 papers
physics.geo-ph2026
Radial gradient of superionic hydrogen in Earth's inner core
Zepeng Wu, Liangrui Wei, Chen Gao +3
Hydrogen is considered a key light element in Earth's core, yet the thermodynamics of its superionic phase and its distribution in the inner core remain unclear. Here, we compute a…
cs.AI2026
Agentic Discovery of Exchange-Correlation Density Functionals
Titouan Duston, Jiashu Liang, Yuanheng Wang +6
The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been…
cond-mat.mtrl-sci2026
Incorporating Gibbs free energy into interatomic potential fitting
Liangrui Wei, Yang Sun
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodyna…