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Excited States Dynamics

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

  • Makhov, Dmitry V. and Glover, William J. and Martinez, Todd J. and Shalashilin, Dmitrii V. , Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics , Journal of Chemical Physics , 141 , , 2014. [link]
  • Sisto, Aaron and Glowacki, David R. and Martinez, Todd J. , Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework , Accounts of Chemical Research , 47 , 2857-2866 , 2014. [link]
  • Virshup, Aaron M. and Chen, Jiahao and Martinez, Todd J. , Nonlinear dimensionality reduction for nonadiabatic dynamics: The influence of conical intersection topography on population transfer rates , Journal of Chemical Physics , 137 , , 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 units, J. Chem. Phys., 143,154107, 2015. [link]
  • Basile F. E. Curchod and Todd J. Martínez, Ab Initio Nonadiabatic Quantum Molecular Dynamics, Chemical Reviews, 118,032105, 2018. [link]
  • Daniel Hollas, Lukáš Šištík, Edward G Hohenstein, Todd J Martínez, Petr Slavíček, Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method, Journal of Chemical Theory and Computation, 14,339-350, 2017. [link]