Towards time-dependent current-density-functional theory in the non-linear regime

The Journal of Chemical Physics
J M EscartínE Suraud

Abstract

Time-Dependent Density-Functional Theory (TDDFT) is a well-established theoretical approach to describe and understand irradiation processes in clusters and molecules. However, within the so-called adiabatic local density approximation (ALDA) to the exchange-correlation (xc) potential, TDDFT can show insufficiencies, particularly in violently dynamical processes. This is because within ALDA the xc potential is instantaneous and is a local functional of the density, which means that this approximation neglects memory effects and long-range effects. A way to go beyond ALDA is to use Time-Dependent Current-Density-Functional Theory (TDCDFT), in which the basic quantity is the current density rather than the density as in TDDFT. This has been shown to offer an adequate account of dissipation in the linear domain when the Vignale-Kohn (VK) functional is used. Here, we go beyond the linear regime and we explore this formulation in the time domain. In this case, the equations become very involved making the computation out of reach; we hence propose an approximation to the VK functional which allows us to calculate the dynamics in real time and at the same time to keep most of the physics described by the VK functional. We apply this ...Continue Reading

References

Dec 15, 1995·Physical Review. B, Condensed Matter·F CalvayracE Suraud
Jul 15, 1996·Physical Review. B, Condensed Matter·S GoedeckerJ Hutter
Aug 15, 1996·Physical Review. B, Condensed Matter·K Yabana, G F Bertsch
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Jul 21, 2004·The Journal of Chemical Physics·C A Ullrich, Kieron Burke
Oct 4, 2005·Physical Review Letters·H O Wijewardane, C A Ullrich
Feb 21, 2006·Physical Review Letters·Roberto D'Agosta, Giovanni Vignale

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