Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

Physical review. B, Solid state

Hohenberg-Kohn theorem for nonlocal external potentials

Thomas L. Gilbert

Published Sep 15, 1975• 819 citations
Publisher

Abstract

The Hohenberg-Kohn theorem is extended to the case that the external potential is nonlocal. It is shown that, in this more general case, a nondegenerate ground-state wave function is a universal functional of the one-particle density kernel $\ensuremath{\mu}(x,{x}^{\ensuremath{'}})$, but probably not of the particle density $n(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})=\ensuremath{\Sigma}{s}^{}\ensuremath{\mu}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}s,\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}s)$. The variational equations for the local and nonlocal cases are compared. The former must be replaced by a variational equation for an equivalent system of noninteracting particles, following a prescription of Kohn and Sham, in order to obtain a Schr\"odinger-like form, and contains only local potentials. The latter may be obtained directly in Schr\"odinger-like form, but the exchange-correlation potential is nonlocal. If the nonlocal pseudo-Hamiltonian exists [i.e., if the functional derivative $\frac{\ensuremath{\delta}E}{\ensuremath{\delta}\ensuremath{\mu}(x,{x}^{\ensuremath{'}})}$ exists for a nondegenerate ground-state density kernel], then the eigenfunctions of the pseudo-Hamiltonian are natural spin orbitals, and all partially occupied orbitals ($0<〈{\ensuremath{\varphi}}_{i}|\ensuremath{\mu}|{\ensuremath{\varphi}}_{i}〉<1$) belong to the same degenerate eigenvalue of the pseudo-Hamiltonian. Finally, it is shown, as a corollary of Coleman's theorem for $N$-representable density kernels, that any finite non-negative differentiable function is an $N$-representable particle density.

DOI
10.1103/physrevb.12.2111

Related papers

Expressions for the Exchange Correlation Potential and Exchange Correlation Functional of Kohn--Sham Density Functional Theory

James P. Finley

The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of $v_s$ and $ϕ_1$, where $v_s$ is the local, one-body potential from the Kohn--Sham equations, and $ϕ_1$ is the spinless one-particle density matrix from the Kohn--Sham noninteracting state, say $|ϕ_1\ran$. In other words, $|ϕ_1\ran$ is the ground state eigenfunction of the noninteracting Schrödinger equation with the one-body potential $v_s$. For simplicity, we only consider noninteracting states that are closed-shell states and interacting states that are nondegenerate, singlet ground-states.

arXiv:physics/0506109•Jun 12, 2005•0 citations

Ground state energy in the external field and the problem of density functional approximations

Viktor Borisovich Bobrov, S. A. Trigger

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. The result is extended for the system of interacting electrons. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.

arXiv:1201.3222•Jan 16, 2012•0 citations

Tests of the locality of exact Kohn-Sham exchange potentials

ROBERT K. NESBET, Renato Colle

It is commonly assumed that exact Kohn-Sham theory implies a local exchange-correlation potential for ground states. Here we show that this is not true for the exchange potential in a Hartree-Fock model of density-functional theory, although Hohenberg-Kohn theorems can be proved for this model. It may not be possible to express exact Kohn-Sham equations in general in terms of density-functional derivatives that are equivalent to local potential functions.

Physical Review A•Dec 9, 1999•25 citations

The problem of the universal density functional and the density matrix functional theory

Viktor Borisovich Bobrov, S. A. Trigger

The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.

Journal of Experimental and Theoretical Physics•Apr 1, 2013•18 citations

Exact Density Functional for the Non-Relativistic Particle Energy in the Local External Field

Viktor Borisovich Bobrov, S. A. Trigger

Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.

arXiv:1103.4586•Mar 23, 2011•1 citation

A maximal Hohenberg-Kohn theorem for non-interacting systems via potential theory

Thiago Carvalho Corso

We show that for Schrödinger operators in a connected domain, the Hohenberg-Kohn theorem holds within the class of Laplace form-bounded external potentials if and only if the single-particle density is strictly positive quasi-everywhere. Furthermore, we show that this condition is satisfied for non-interacting Schrödinger operators whenever a ground-state exists. Consequently, we establish the Hohenberg-Kohn theorem for non-interacting systems, and thereby the uniqueness of the Kohn-Sham potential, within the maximal class of Laplace form-bounded distributions. The main ingredient to establish these results is a characterization of regular states, whose proof relies on tools from classical potential theory. Moreover, this characterization reveals that, in the continuum setting, the fundamental mechanism underlying the Hohenberg-Kohn theorem is the (quasi)-unique continuation of the density rather than of the many-body wavefunction.

math-phCross-listedarXiv:2607.12852•Jul 15, 2026
The Hohenberg-Kohn theorem is extended to the case that the external potential is nonlocal. It is shown that, in this more general case, a nondegenerate ground-state wave function is a universal functional of the one-particle density kernel \ensuremathμ(x,x\ensuremath′)\ensuremath{\mu}(x,{x}^{\ensuremath{'}})\ensuremathμ(x,x\ensuremath′), but probably not of the particle density n(r\ensuremath→)=\ensuremathΣs\ensuremathμ(r\ensuremath→s,r\ensuremath→s)n(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})=\ensuremath{\Sigma}{s}^{}\ensuremath{\mu}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}s,\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}s)n(r\ensuremath→)=\ensuremathΣs\ensuremathμ(r\ensuremath→s,r\ensuremath→s). The variational equations for the local and nonlocal cases are compared. The former must be replaced by a variational equation for an equivalent system of noninteracting particles, following a prescription of Kohn and Sham, in order to obtain a Schr"odinger-like form, and contains only local potentials. The latter may be obtained directly in Schr"odinger-like form, but the exchange-correlation potential is nonlocal. If the nonlocal pseudo-Hamiltonian exists [i.e., if the functional derivative \ensuremathδE\ensuremathδ\ensuremathμ(x,x\ensuremath′)\frac{\ensuremath{\delta}E}{\ensuremath{\delta}\ensuremath{\mu}(x,{x}^{\ensuremath{'}})}\ensuremathδ\ensuremathμ(x,x\ensuremath′)\ensuremathδE​ exists for a nondegenerate ground-state density kernel], then the eigenfunctions of the pseudo-Hamiltonian are natural spin orbitals, and all partially occupied orbitals (0<〈\ensuremathφi∣\ensuremathμ∣\ensuremathφi〉<10<〈{\ensuremath{\varphi}}_{i}|\ensuremath{\mu}|{\ensuremath{\varphi}}_{i}〉<10<〈\ensuremathφi​∣\ensuremathμ∣\ensuremathφi​〉<1) belong to the same degenerate eigenvalue of the pseudo-Hamiltonian. Finally, it is shown, as a corollary of Coleman's theorem for NNN-representable density kernels, that any finite non-negative differentiable function is an NNN-representable particle density.
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of vsv_svs​ and ϕ1ϕ_1ϕ1​, where vsv_svs​ is the local, one-body potential from the Kohn--Sham equations, and ϕ1ϕ_1ϕ1​ is the spinless one-particle density matrix from the Kohn--Sham noninteracting state, say $|ϕ_1\ran$. In other words, $|ϕ_1\ran$ is the ground state eigenfunction of the noninteracting Schrödinger equation with the one-body potential vsv_svs​. For simplicity, we only consider noninteracting states that are closed-shell states and interacting states that are nondegenerate, singlet ground-states.
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. The result is extended for the system of interacting electrons. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.
The analysis in this paper shows that the Hohenberg-Kohn theorem is the constellation of two statements: (i) the mathematically rigorous Hohenberg-Kohn lemma, which demonstrates that the same ground-state density cannot correspond to two different potentials of an external field, and (ii) the hypothesis of the existence of the universal density functional. Based on the obtained explicit expression for the nonrel-ativistic particle energy in a local external field, we prove that the energy of the system of more than two non-interacting electrons cannot be a functional of the inhomogeneous density. This result is generalized to the system of interacting electrons. It means that the Hohenberg-Kohn lemma cannot provide justification of the universal density functional for fermions. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect. In the framework of the density matrix functional theory, the hypothesis of the existence of the universal density matrix functional corresponds to the cases of noninteracting particles and to interaction in the Hartree-Fock approximation.
Based on the Schrodinger equation, exact expressions for the non-relativistic particle energy in the local external field and the external field potential are derived as inhomogeneous density functionals. On this basis, it is shown that, when considering more than two noninteracting electrons, the energy of such a system cannot be an inhomogeneous density functional. This means that the Hohenberg-Kohn lemma which assert that in the ground state to each inhomogeneous density corresponds only one potential of the external field cannot be a justification of the existence of the universal density functional in the general case. At the same time, statements of the density functional theory remain valid when considering any number of noninteracting ground-state bosons due to the Bose condensation effect.
We show that for Schrödinger operators in a connected domain, the Hohenberg-Kohn theorem holds within the class of Laplace form-bounded external potentials if and only if the single-particle density is strictly positive quasi-everywhere. Furthermore, we show that this condition is satisfied for non-interacting Schrödinger operators whenever a ground-state exists. Consequently, we establish the Hohenberg-Kohn theorem for non-interacting systems, and thereby the uniqueness of the Kohn-Sham potential, within the maximal class of Laplace form-bounded distributions. The main ingredient to establish these results is a characterization of regular states, whose proof relies on tools from classical potential theory. Moreover, this characterization reveals that, in the continuum setting, the fundamental mechanism underlying the Hohenberg-Kohn theorem is the (quasi)-unique continuation of the density rather than of the many-body wavefunction.