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cond-mat.mtrl-sci2026
Geometry-Based Neural-Network Prediction of Electron Localization Function Topology in Dense Hydrogen
Xiaoyu Wang, Miriam Marqués, Sergio Gómez +3
We develop a machine-learning framework to predict the electron localization function (ELF) of pure, dense hydrogen directly from atomic geometry, bypassing explicit electronic-str…
cond-mat.mtrl-sci2025
Non-local Chemistry Driven by Cation-Anion Size Disparity in Helium Inserted Compounds under High Pressure
Zhen Liu, Stefano Raciopp, Katerina P. Hilleke +6
Opposing the theory that Helium (He) cannot be inserted into AB-type ionic compounds due to the Madelung energy increase, our crystal structure search and first-principles calculat…
cond-mat.mtrl-sci2025
Superionicity in Ammonium Polyhydrides at Extreme Pressures
Kyla de Villa, Xiaoyu Wang, Eva Zurek +1
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations…