Hohenberg–Kohn conjecture for density-potential determination

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Let XX be the density space, let X∗X^* 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 ρ∈DN\rho\in\mathcal{D}^N, either

∂‾F[ρ]={−v+μ∣μ∈R}{\underline{\partial}} F[\rho] = \{ -v + \mu \mid \mu \in \mathbb{R} \}

for some v∈X∗v\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 v∈X∗v\in X^*; unique continuation is known for, among others, suitable locally integrable potentials including Coulomb potentials.

References

Primary source

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

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