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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)…
cond-mat.mtrl-sci2026
Interface-dependent Phase Transitions and Ultrafast Hydrogen Superionic Diffusion of H2O Ice
Pengfei Hou, Yumiao Tian, Zifeng Liu +5
High-pressure experiments using diamond anvils have revealed novel properties and phase behavior of H2O under extreme conditions. When contained in diamond-anvil cells, the H2O sam…
cond-mat.supr-con2026★ 1 cited
Isotropic Superconductivity in Room-temperature Superconductor LaScH
Zefang Wang, Wenbo Zhao, Yuan Ma +2
The discovery of LaScH represents a milestone in the quest for room-temperature superconductivity, yet the microscopic mechanism underlying its superior performance re…