English

Center of mass and relative motion in time dependent density functional theory

Condensed Matter 2009-10-22 v1

Abstract

It is shown that the exchange-correlation part of the action functional Axc[ρ(r,t)]A_{xc}[\rho (\vec r,t)] in time-dependent density functional theory , where ρ(r,t)\rho (\vec r,t) is the time-dependent density, is invariant under the transformation to an accelerated frame of reference ρ(r,t)ρ(r,t)=ρ(r+x(t),t)\rho (\vec r,t) \to \rho ' (\vec r,t) = \rho (\vec r + \vec x (t),t), where x(t)\vec x (t) is an arbitrary function of time. This invariance implies that the exchange-correlation potential in the Kohn-Sham equation transforms in the following manner: Vxc[ρ;r,t]=Vxc[ρ;r+x(t),t]V_{xc}[\rho '; \vec r, t] = V_{xc}[\rho; \vec r + \vec x (t),t]. Some of the approximate formulas that have been proposed for VxcV_{xc} satisfy this exact transformation property, others do not. Those which transform in the correct manner automatically satisfy the ``harmonic potential theorem", i.e. the separation of the center of mass motion for a system of interacting particles in the presence of a harmonic external potential. A general method to generate functionals which possess the correct symmetry is proposed.

Keywords

Cite

@article{arxiv.cond-mat/9412100,
  title  = {Center of mass and relative motion in time dependent density functional theory},
  author = {G. Vignale},
  journal= {arXiv preprint arXiv:cond-mat/9412100},
  year   = {2009}
}