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Phys. Rev. B 72, 235109 (2005) [10 pages]

Conserving approximations in time-dependent density functional theory

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Ulf von Barth1, Nils Erik Dahlen2, Robert van Leeuwen2, and Gianluca Stefanucci1
1Solid State Theory, Institute of Physics, Lund University, Sölvegatan 14 A, S-22362 Lund, Sweden
2Rijkuniversiteit Groningen, Theoretical Chemistry, Materials Science Center, 9747AG, Nijenborgh 4, Groningen, The Netherlands

Received 16 July 2005; revised 6 October 2005; published 9 December 2005

In the present work, we propose a theory for obtaining successively better approximations to the linear response functions of time-dependent density or current-density functional theory. The new technique is based on the variational approach to many-body perturbation theory (MBPT) as developed during the sixties and later expanded by us in the mid-nineties. Due to this feature, the resulting response functions obey a large number of conservation laws such as particle and momentum conservation and sum rules. The quality of the obtained results is governed by the physical processes built in through MBPT but also by the choice of variational expressions. We here present several conserving response functions of different sophistication to be used in the calculation of the optical response of solids and nanoscale systems.

© 2005 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.72.235109
DOI:
10.1103/PhysRevB.72.235109
PACS:
71.10.−w, 71.35.−y, 78.20.−e, 78.67.−n