39 citations · 64 across the 8 of their papers we have counts for
3 papers · 1 filter
A coupled-trajectory approach for decoherence, frustrated hops and internal consistency in surface hopping
Lea M. Ibele, Eduarda Sangiogo Gil, Peter Schürger +2
We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the str…
Exploring exact-factorization-based trajectories for low-energy dynamics near a conical intersection
Lea M. Ibele, Federica Agostini
We study low-energy dynamics generated by a two-dimensional two-state Jahn-Teller Hamiltonian in the vicinity of a conical intersection using quantum wavepacket and trajectories dy…
Photofragmentation of cyclobutanone at 200 nm: TD-DFT vs CASSCF electron diffraction
Alberto Martín Santa Daría, Javier Hernández-Rodríguez, Lea M. Ibele +1
To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based…