956 citations · 6.7k across the 107 of their papers we have counts for
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Ultrafast dynamics with the exact factorization
Federica Agostini, E. K. U. Gross
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting a…
Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF
Chen Li, Ryan Requist, E. K. U. Gross
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density func…
Asymptotic analysis of the Berry curvature in the Jahn-Teller model
Ryan Requist, Cesar R. Proetto, E. K. U. Gross
The effective Hamiltonian for the linear Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal…
Surface hopping methodology in laser-driven molecular dynamics
T. Fiedlschuster, J. Handt, E. K. U. Gross +1
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molec…
On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation
Arne Scherrer, Federica Agostini, Daniel Sebastiani +2
Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we…
An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics
Basile F. E. Curchod, Federica Agostini, E. K. U. Gross
Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how non…