Universal dynamical steps in the exact time-dependent exchange-correlation potential.

نویسندگان

  • P Elliott
  • J I Fuks
  • A Rubio
  • N T Maitra
چکیده

We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially nonlocal and time nonlocal dependence on the density. Using one-dimensional two-electron model systems, we illustrate these steps for a range of nonequilibrium dynamical situations relevant for modeling of photochemical or physical processes: field-free evolution of a nonstationary state, resonant local excitation, resonant complete charge transfer, and evolution under an arbitrary field. A lack of these steps in the usual approximations yields inaccurate dynamics, for example, predicting faster dynamics and incomplete charge transfer.

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عنوان ژورنال:
  • Physical review letters

دوره 109 26  شماره 

صفحات  -

تاریخ انتشار 2012