Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics

COVID-19 has impacted many institutions and organizations around the world, disrupting the progress of research

Colleen F. Craig; Walter R. Duncan; Oleg V. Prezhdo

2005

Scholarcy highlights

  • COVID-19 has impacted many institutions and organizations around the world, disrupting the progress of research
  • The problem is resolved by the trajectory surface-hopping time-dependent Kohn-Sham approach, which is illustrated by the photoinduced electron injection from a molecular chromophore into TiO2, and the excited-state relaxation of the green fluorescent protein chromophore
  • The FSSH-TDKS results are well described by a Gaussian plus an exponential.Reuse & Permissions
  • The FSSH-time-dependent Kohn-Sham results are well described by a Gaussian plus an exponential

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