3 papers
physics.chem-ph2023
HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules
Kevin Issler, Roland Mitrić, Jens Petersen
We present a program package for the simulation of ultrafast vibration-induced autoionization dynamics in molecular anions in the manifold of the adiabatic anionic states and the d…
physics.chem-ph2019
Assessment of simple and intuitive semiempirical approximations for non-adiabatic coupling vectors in the frame of (LC)-TDDFTB
Alexander Humeniuk, Roland Mitrić
In this study, two different simple and intuitive semiempirical schemes for computing approximate non-adiabatic coupling vectors (NACVs) between the ground and excited electronic s…
physics.chem-ph2018
Multistate metadynamics for automatic exploration of conical intersections
Joachim O. Lindner, Merle I. S. Röhr, Roland Mitrić
We introduce multistate metadynamics for automatic exploration of conical intersection seams between adiabatic Born-Oppenheimer potential energy surfaces in molecular systems. By c…