119 citations · 449 across the 17 of their papers we have counts for
5 papers · 1 filter
A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes
Timothy N. Georges, Louis Summerley, Johan E. Runeson +1
We develop a linear vibronic coupling (LVC) model for polyenes described by the extended Hubbard-Peierls Hamiltonian. This model is applied to trans-hexatriene to benchmark quantum…
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
Annina Z. Lieberherr, Joseph Kelly, Johan E. Runeson +2
Two-dimensional electronic spectroscopy (2DES) provides a detailed picture of electronically nonadiabatic dynamics that can be interpreted with the aid of simulations. Here, we dev…
On decoherence in surface hopping: the nonadiabaticity threshold
Johan E. Runeson
This work presents a strategy to efficiently and safely account for decoherence in the fewest switches surface hopping method. Standard decoherence corrections often lead to too st…
Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
Bokang Hou, Salvatore Gatto, Samuel L. Rudge +3
Surface defects in colloidal quantum dots are a major source of nonradiative losses, yet the microscopic mechanisms underlying exciton trapping and recombination remain elusive. He…
Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes
Johan E. Runeson, David E. Manolopoulos
We assess how quantum-mechanical effects associated with high-frequency chromophore vibrations influence excitation energy transfer in biological light-harvesting complexes. We beg…