Capabilities include:

• Comprehensive suite of on-the-fly, non-adiabatic excited state molecular dynamics capabilities including Surface Hopping or ab initio multiple cloning with multiconfigurational Ehrenfest algorithm, solvent effects, analytic gradients and non-adiabatic couplings and many more.
• Semiempirical implementation: Non-adiabatic Excited state Molecular Dynamics (NEXMD) package https://github.com/lanl/NEXMD.
• First-Principles implementation: NorthWest computational Chemistry (NWChem) package https://www.nwchem-sw.org.

Contact: Sergei Tretiak

Research Highlights:
Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics
Nelson, T. R.; White, A. J.; Bjorgaard, J. A.; Sifain, A. E.; Zhang, Y.; Nebgen, B.; Fernandez-Alberti, S.; Mozyrsky, D.; Roitberg, A. E.; Tretiak, S. Chemical Reviews 2020, 120 (4), 2215–2287. doi/10.1021/acs.chemrev.9b00447 

Intermolecular conical intersections in molecular aggregates
De Sio, A.; Sommer, E.; Nguyen, X. T.; Groß, L.; Popović, D.; Nebgen, B. T.; Fernandez-Alberti, S.; Pittalis, S.; Rozzi, C. A.; Molinari, E.; Mena-Osteritz, E.; Bäuerle, P.; Frauenheim, T.; Tretiak, S.; Lienau, C. Nature Nanotechnology 2020, 16 (1), 63–68. doi.org/10.1038/s41565-020-00791-2

Monitoring Molecular Vibronic Coherences in a Bichromophoric Molecule by Ultrafast X–Ray Spectroscopy
Keefer, D.; Freixas, V. M.; Song, H.; Tretiak, S.; Fernandez-Alberti, S.; Mukamel, S. Chemical Science 2021, 12 (14), 5286–5294. doi.org/10.1039/D0SC06328B