10 citations · 10 across the 9 of their papers we have counts for
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Constrained Optimization Algorithms for Orbital Optimization in Quantum Chemistry
Junzhe Zhang, Shuoyi Hu, Bing Gu
We present a modular constrained-orbital-optimization framework for quantum chemistry. The formulation separates the correlated electronic-structure solver from the orbital optimiz…
Crossing Seam Blockade
Ruoxi Liu, Xiaotong Zhu, Bing Gu
Electronic degeneracies and near-degeneracies including conical intersections and avoided crossings, typically accompanied by strong vibronic couplings and nonadiabatic transitions…
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…
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…
Making peace with random phases: Ab initio conical intersection dynamics in random gauges
Xiaotong Zhu, Bing Gu
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained fro…
Nonadiabatic conical intersection dynamics in the local diabatic representation with Strang splitting and Fourier basis
Bing Gu
We develop and implement an exact conical intersection nonadiabatic wave packet dynamics method that combines the local diabatic representation, Strang splitting for the total mole…