186 citations · 855 across the 17 of their papers we have counts for
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Quantum-Classical Non-Adiabatic Dynamics: Coupled- vs. Independent-Trajectory Methods
Federica Agostini, Seung Kyu Min, Ali Abedi +1
Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherenc…
Nuclear velocity perturbation theory for vibrational circular dichroism: An approach based on the exact factorization of the electron-nuclear wave function
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
The nuclear velocity perturbation theory (NVPT) for vibrational circular dichroism (VCD) is derived from the exact factorization of the electron-nuclear wave function. This new for…
A coupled-trajectory quantum-classical approach to decoherence in non-adiabatic processes
Seung Kyu Min, Federica Agostini, E. K. U. Gross
We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of th…
Semiclassical analysis of the electron-nuclear coupling in electronic non-adiabatic processes
Federica Agostini, Seung Kyu Min, E. K. U. Gross
In the context of the exact factorization of the electron-nuclear wave function, the coupling between electrons and nuclei beyond the adiabatic regime is encoded (i) in the time-de…