English

Non-existence of a Hohenberg-Kohn Variational Principle in Total Current Density Functional Theory

Quantum Physics 2015-04-01 v1 Materials Science Chemical Physics

Abstract

For a many-electron system, whether the particle density ρ(r)\rho(\mathbf{r}) and the total current density j(r)\mathbf{j}(\mathbf{r}) are sufficient to determine the one-body potential V(r)V(\mathbf{r}) and vector potential A(r)\mathbf{A}(\mathbf{r}), is still an open question. For the one-electron case, a Hohenberg-Kohn theorem exists formulated with the total current density. Here we show that the generalized Hohenberg-Kohn energy functional EV0,A0(ρ,j)=ψ(ρ,j),H(V0,A0)ψ(ρ,j)\mathord{\cal E}_{V_0,\mathbf{A}_0}(\rho,\mathbf{j}) = \langle \psi(\rho,\mathbf{j}),H(V_0,\mathbf{A}_0)\psi(\rho,\mathbf{j})\rangle can be minimal for densities that are not the ground-state densities of the fixed potentials V0V_0 and A0\mathbf{A}_0. Furthermore, for an arbitrary number of electrons and under the assumption that a Hohenberg-Kohn theorem exists formulated with ρ\rho and j\mathbf{j}, we show that a variational principle for Total Current Density Functional Theory as that of Hohenberg-Kohn for Density Functional Theory does not exist. The reason is that the assumed map from densities to the vector potential, written (ρ,j)A(ρ,j;r)(\rho,\mathbf{j})\mapsto \mathbf{A}(\rho,\mathbf{j};\mathbf{r}), enters explicitly in EV0,A0(ρ,j)\mathord{\cal E}_{V_0,\mathbf{A}_0}(\rho,\mathbf{j}).

Keywords

Cite

@article{arxiv.1404.3297,
  title  = {Non-existence of a Hohenberg-Kohn Variational Principle in Total Current Density Functional Theory},
  author = {Andre Laestadius and Michael Benedicks},
  journal= {arXiv preprint arXiv:1404.3297},
  year   = {2015}
}

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7 pages