2 papers
physics.chem-ph2026
An Efficient On-the-Fly Nonadiabatic Coupling Framework Integrated into CP2K
Xiaoke He, Hsiao-Yi Tsai, Ziwei Chai +3
Nonadiabatic molecular dynamics (NAMD) is widely used to describe hot electron relaxation and nonradiative recombination processes, but high computational costs limit its applicati…
cond-mat.mtrl-sci2025
Sliding and superlubric moiré twisting ferroelectric transition in HfO2
Jie Sun, Yiheng Shen, Tengfei Cao +1
Despite progress in HfO2 thin-film ferroelectrics, issues like high coercive fields persist, and the dynamics of twisted ferroelectricity remain largely unexplored. Here, we explor…