Current-density functional theory of the response of solids

نویسندگان

  • Neepa T. Maitra
  • Ivo Souza
  • Kieron Burke
چکیده

The response of an extended periodic system to a homogeneous field ~of wave-vector q50) cannot be obtained from a q50 time-dependent density functional theory ~TDDFT! calculation, because the RungeGross theorem does not apply. Time-dependent current–density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency limit, in certain cases, density polarization functional theory is recovered and a formally exact expression for the polarization functional is given.

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تاریخ انتشار 2003