Double excitations within time-dependent density functional theory linear response.

نویسندگان

  • Neepa T Maitra
  • Fan Zhang
  • Robert J Cave
  • Kieron Burke
چکیده

Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange-correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron--electron interaction is weak. Building on this, we construct a nonempirical approximation for the general case, and illustrate our results on a simple model.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 120 13  شماره 

صفحات  -

تاریخ انتشار 2004