Applying Non-Adiabatic Dynamics Path Integral methods for model Hamiltonians and real systems.
Chen, H.-Y., Sangalli, D., Bernardi, M. (2020). Exciton-Phonon Interaction and Relaxation Times from First Principles. Physical Review Letters, 125(10), 107401. https://doi.org/10.1103/PhysRevLett.125.107401
Ordejón, P., Boskovic, D., Panhans, M., Ortmann, F. (2017). Ab initio study of electron-phonon coupling in rubrene. Physical Review B, 96(3), 035202. https://doi.org/10.1103/PhysRevB.96.035202
As used in Brad's Holstein extension of the Feynman path integral method.
Giannini, S., Carof, A., Ellis, M., Yang, H., Ziogos, O. G., Ghosh, S., Blumberger, J. (2019). Quantum localization and delocalization of charge carriers in organic semiconducting crystals. Nature Communications, 10(1), 3843. https://doi.org/10.1038/s41467-019-11775-9
Original model, applied to polaron transport.
Giannini, S., Peng, W.-T., Cupellini, L., Padula, D., Carof, A., Blumberger, J. (2022). Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization. Nature Communications, 13(1), 2755. https://doi.org/10.1038/s41467-022-30308-5
Exciton model; effectively the same but with different matrix elements.
Peng, W.-T., Brey, D., Giannini, S., Dell’Angelo, D., Burghardt, I., Blumberger, J. (2022). Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree. The Journal of Physical Chemistry Letters, 13(31), 7105–7112. https://doi.org/10.1021/acs.jpclett.2c01928
Cross-over episode with the Burghardt group, comparing Blumberger's 'atomistic' surface hopping to MCTD Hartree.
Wimmer, M., Nair, S. V., Shumway, J. (2006). Biexciton recombination rates in self-assembled quantum dots. Physical Review B, 73(16), 165305. https://doi.org/10.1103/PhysRevB.73.165305
PIMC Method as used in:
Park, Y., Limmer, D. T. (2023, July 13). Biexcitons are bound in CsPbBr3 Perovskite Nanocrystals. arXiv. https://doi.org/10.48550/arXiv.2307.06837