Publication: A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems
A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems
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Vogt, J.-R., Schulz, M., Souza Mattos, R., Barbatti, M., PERSICO, M., Granucci, G., Hutter, J., & Hehn, A. (2025). A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems. Journal of Chemical Theory and Computation, 21, 10474–10488. https://doi.org/10.1021/acs.jctc.5c01082
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Nonadiabatic molecular dynamics simulations provide a theoretical understanding of various excited-state processes in photochemistry, offering access to band widths, radiative or nonradiative relaxation and corresponding lifetimes, excited-state energies, and charge transfer. The range of method developments within the framework of time-dependent density functional theory is exceedingly large for molecular quantum chemistry. Still, it shrinks significantly when aiming to treat periodic boundary conditions. To address this gap and comp
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Vogt, J.-R., Schulz, M., Souza Mattos, R., Barbatti, M., PERSICO, M., Granucci, G., Hutter, J., & Hehn, A. (2025). A Density Functional Theory and Semiempirical Framework for Trajectory Surface Hopping on Extended Systems. Journal of Chemical Theory and Computation, 21, 10474–10488. https://doi.org/10.1021/acs.jctc.5c01082
