2 papers
physics.chem-ph2025
Real-Time Coupled Electron-Nuclear Dynamics of Chemical Bond Formation: Hydrogen Scattering from a Semiconductor Surface
Jialong Shi, Lingjun Zhu, Florian Nitz +4
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimod…
physics.chem-ph2024
Mechanistic Insights into Non-Adiabatic Interband Transitions on a Semiconductor Surface Induced by Hydrogen Atom Collisions
Lingjun Zhu, Qijing Zheng, Yingqi Wang +6
To understand the recently observed mysterious non-adiabatic energy transfer for hyperthermal H atom scattering from a semiconductor surface, Ge(111)c(2*8), we present a mixed quan…