Current-density functional theory of the response of solids

Neepa T. Maitra, Ivo Souza, and Kieron Burke
Phys. Rev. B 68, 045109 – Published 25 July 2003
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Abstract

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.

  • Received 31 January 2003

DOI:https://doi.org/10.1103/PhysRevB.68.045109

©2003 American Physical Society

Authors & Affiliations

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

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Issue

Vol. 68, Iss. 4 — 15 July 2003

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