Mini-symposium B1 Multiscale Modeling and Simulations

نویسندگان

  • Duc Nguyen-Manh
  • Yong-Wei Zhang
  • Ursula Rothlisberger
  • M.-C. Marinica
  • F. Willaime
  • L. Proville
  • M. R. Gilbert
  • S. L. Dudarev
چکیده

During the last years, we have developed nonadiabatic excited state dynamics methods based on Trajectory Surface Hopping/Linear Response Time-Dependent Density Functional Theory (TSH/LRTDDFT) and real time propagation TDDFT (PT-TDDFT) based Ehrenfest dynamics and have combined them with mixed quantum mechanical/ molecular mechanical (QM/MM) simulations to study nonadiabatic processes in complex environments. We have also implemented the presence of external electromagnetic fields in combination with local control theory for an on-the-fly pulse shaping to control population transfer between electronic states. We have used these QM/MM simulations in ground and excited states to study photoactive proteins 6 and photoinduced protein and DNA damage .

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تاریخ انتشار 2014