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Phys. Rev. B 68, 045109 (2003) [5 pages]

Current-density functional theory of the response of solids

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Neepa T. Maitra, Ivo Souza, and Kieron Burke
Department of Chemistry and Chemical Biology and Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854

Received 31 January 2003; published 25 July 2003

The response of an extended periodic system to a homogeneous field (of wave-vector q=0) cannot be obtained from a q=0 time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross 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.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.68.045109
DOI:
10.1103/PhysRevB.68.045109
PACS:
71.15.Mb, 73.63.-b, 78.20.Ci, 78.20.-e