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physics.chem-ph2025
Topological Quantum Molecular Dynamics
Yujuan Xie, Ruoxi Liu, Bing Gu
We develop a unified quantum geometric framework to understand reactive quantum dynamics. The critical roles of the quantum geometry of adiabatic electronic states in both adiabati…
physics.chem-ph2025
Path-ordered linked product approximation to the global electronic overlap matrix
Yujuan Xie, Bing Gu
The global many-electron wave function overlap matrix accounts for all effects beyond the Born-Oppenheimer approximation in the discrete variable local diabatic representation, a n…