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HL: Fachverband Halbleiterphysik
HL 43: Theory of electronic structure
HL 43.5: Talk
Thursday, March 29, 2007, 15:00–15:15, H14
Self-consistent solutions for non-adiabatic electron dynamics within time-dependent density functional theory — •Günther Schwarz, Ilya V. Tokatly, and Oleg Pankratov — Lst. für Theoretische Festkörperphysik, Universität Erlangen-Nürnberg
Based on recent work in our group [1,2] we implemented a scheme to simulate a finite, one-dimensional electron system self-consistently within time-dependent density functional theory (TDDFT) taking non-adiabatic effects in the exchange-correlation potential vxc into account. This is done by calculating the time evolution of the density within the co-moving Lagrangian reference frame. vxc depends on the Cauchy deformation tensor as the basic variable rather than on the electron density or current.
We simulate the collective behavior of an electron liquid in single and double well structures subjected to time-dependent external electric fields. The evolution of the electron density is compared to the common adiabatic local density approximation. In good agreement with the results of non-self-consistent calculations for an analytic test system [3] we find most prominent non-adiabatic effects in regions with strongly varying deformation. Consequences for laser excitations of quantum well systems are discussed.
[1] I. V. Tokatly and O. Pankratov, Phys. Rev. B 67, 201103(R) (2003).
[2] I. V. Tokatly, Phys. Rev. B 71, 165105 (2005).
[3] C. A. Ullrich und I. V. Tokatly, Phys. Rev. B 73, 235102 (2006).