Hohenberg–Kohn conjecture for density-potential determination

Let XX be the density space, let XX^* be its dual space of external potentials, let DN\mathcal{D}^N denote the set of NN-particle densities, and let F[ρ]{\underline{\partial}}F[\rho] be the relevant subdifferential of the universal functional FF at ρ\rho. A density is a ground-state density for a potential when it arises as a ground state of the corresponding external-potential Hamiltonian.

Hohenberg–Kohn conjecture. For every ρDN\rho\in\mathcal{D}^N, either

F[ρ]={v+μμR}{\underline{\partial}} F[\rho] = \{ -v + \mu \mid \mu \in \mathbb{R} \}

for some vXv\in X^*, or

F[ρ]=,{\underline{\partial}} F[\rho] = \emptyset,

whenever there are no potentials for which ρ\rho is a ground-state density. Thus, whenever the density is vv-representable, it determines the potential up to an additive constant.

The conjecture is the rigorous form of the Hohenberg–Kohn density-as-basic-variable principle in density functional theory. Its original proof has a non-rigorous pointwise division by the wavefunction, and it remains partially open for general potentials vXv\in X^*; unique continuation is known for, among others, suitable locally integrable potentials including Coulomb potentials.

Sources & referencesView supporting material

Primary source

Simen Kvaal, “Moreau–Yosida regularization in DFT”, arXiv:2208.05268 (2022).

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