Orbital Surface Hopping from the Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-Electron Systems - Ma, Yong-Tao; Bi, Rui-Hao; Dou, Wenjie (Journal of chemical theory and computation, 2025)
Keywords: Algorithms; Configuration interaction; Dynamics; Electrons; Kinetic energy; Liouville equations; Metal surfaces; Molecular orbitals; Wave functions