2 papers
physics.chem-ph2025★ 1 cited
Orbital Surface Hopping with an Electron Thermostat Yields Accurate Dynamics and Detailed Balance
Yongtao Ma, Wenjie Dou
In mixed quantum-classical simulations of molecule-metal surface interactions, the discretization of the metallic electronic continuum typically results in a closed-system represen…
physics.chem-ph2024
Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
Yong-Tao Ma, Rui-Hao Bi, Wenjie Dou
Accurate simulation the many-electronic nonadiabatic dynamics process at metal surfaces remains as a significant task. In this work, we present an orbital surface hopping (OSH) alg…