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Excited States Dynamics

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Reactions involving multiple electronic states are important in studing light-harvesting molecule, photochemistry, UV damage, isomerization, etc. To simulate these processes we use ab initio methods to calculate the potential energies and couplings. In this approach the motions of the electrons and nuclei are described quantum mechanically.

Related Publications

  • Dmitry V. Makhov, William J. Glover, Todd J. Martínez, and Dmitrii V. Shalashilin, Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamicsJournal of Chemical Physics, 141, 054110, 2014[link]
  • Aaron Sisto, David R. Glowacki, and Todd J. Martínez, Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton FrameworkAccounts of Chemical Research, 47, 2857-2866, 2014[link]
  • Aaron M. Virshup, Jiahao Chen, and Todd J. Martínez, Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer ratesJournal of Chemical Physics, 137, 22A519, 2012[link]
  • James W. Snyder Jr., Edward G. Hohenstein, Nathan Luehr, and Todd J. Martínez, An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self- consistent field method on graphical processing unitsJournal of Chemical Physics, 143, 154107, 2015[link]
  • Basile F. E. Curchod and Todd J. Martínez, Ab Initio Nonadiabatic Quantum Molecular DynamicsChemical Reviews, 118, 032105, 2018[link]
  • Daniel Hollas, Lukáš Šištík, Edward G. Hohenstein, Todd J. Martínez, and Petr Slavíček, Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction MethodJournal of Chemical Theory and Computation, 14, 339-350, 2017[link]