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physics.chem-ph2024
Charge transport in organic semiconductors from the mapping approach to surface hopping
Johan E. Runeson, Thomas J. G. Drayton, David E. Manolopoulos
We describe how to simulate charge diffusion in organic semiconductors using a recently introduced mixed quantum-classical method, the mapping approach to surface hopping (MASH). I…
physics.chem-ph2024★ 16 cited
Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone
Lewis Hutton, Andres Moreno Carrascosa, Andrew W. Prentice +4
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations…