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arXiv:1801.09606 · Physical Review A

Density–wave-function mapping in degenerate current-density-functional theory

Andre Laestadius, Erik I. Tellgren

Published Feb 23, 2018• 10 citations
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Abstract

We show that the particle density $\ensuremath{\rho}(\mathbf{r})$ and the paramagnetic current density ${\mathbf{j}}^{p}(\mathbf{r})$ are not sufficient to determine the set of degenerate ground-state wave functions. This is a general feature of degenerate systems where the degenerate states have different angular momenta. We provide a general strategy for constructing Hamiltonians that share the same ground-state density pair yet differ in degree of degeneracy. We then provide a fully analytical example for a noninteracting system subject to electrostatic potentials and uniform magnetic fields. Moreover, we prove that when $(\ensuremath{\rho},{\mathbf{j}}^{p})$ is ensemble $(v,\mathbf{A})$-representable by a mixed state formed from $r$ degenerate ground states, then any Hamiltonian $H({v}^{\ensuremath{'}},{\mathbf{A}}^{\ensuremath{'}})$ that shares this ground-state density pair must have at least $r$ degenerate ground states in common with $H(v,\mathbf{A})$. Thus, any set of Hamiltonians that shares a ground-state density pair $(\ensuremath{\rho},{\mathbf{j}}^{p})$ by necessity has to have at least one joint ground state.

DOI
10.1103/physreva.97.022514

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We show that the particle density \ensuremathρ(r)\ensuremath{\rho}(\mathbf{r})\ensuremathρ(r) and the paramagnetic current density jp(r){\mathbf{j}}^{p}(\mathbf{r})jp(r) are not sufficient to determine the set of degenerate ground-state wave functions. This is a general feature of degenerate systems where the degenerate states have different angular momenta. We provide a general strategy for constructing Hamiltonians that share the same ground-state density pair yet differ in degree of degeneracy. We then provide a fully analytical example for a noninteracting system subject to electrostatic potentials and uniform magnetic fields. Moreover, we prove that when (\ensuremathρ,jp)(\ensuremath{\rho},{\mathbf{j}}^{p})(\ensuremathρ,jp) is ensemble (v,A)(v,\mathbf{A})(v,A)-representable by a mixed state formed from rrr degenerate ground states, then any Hamiltonian H(v\ensuremath′,A\ensuremath′)H({v}^{\ensuremath{'}},{\mathbf{A}}^{\ensuremath{'}})H(v\ensuremath′,A\ensuremath′) that shares this ground-state density pair must have at least rrr degenerate ground states in common with H(v,A)H(v,\mathbf{A})H(v,A). Thus, any set of Hamiltonians that shares a ground-state density pair (\ensuremathρ,jp)(\ensuremath{\rho},{\mathbf{j}}^{p})(\ensuremathρ,jp) by necessity has to have at least one joint ground state.
In this article, we examine Hohenberg–Kohn theorems for Current Density Functional Theory, that is, generalizations of the classical Hohenberg–Kohn theorem that includes both electric and magnetic fields. In the Vignale and Rasolt formulation (Vignale and Rasolt, Phys. Rev. Lett. 1987, 59, 2360), which uses the paramagnetic current density, we address the issue of degenerate ground states and prove that the ensemble‐representable particle and paramagnetic current density determine the degenerate ground states. For the formulation that uses the total current density, we note that the proof suggested by Diener (Diener, J. Phys.: Condens. Matter. 1991, 3, 9417) is unfortunately not correct. Furthermore, we give a proof that the magnetic field and the ensemble‐representable particle density determine the scalar and vector potentials up to a gauge transformation. This generalizes the result of Grayce and Harris (Grayce and Harris, Phys. Rev. A 1994, 50, 3089) to the case of degenerate ground states. We moreover prove the existence of a positive wavefunction that is the ground state of infinitely many different Hamiltonians. © 2014 Wiley Periodicals, Inc.
The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions, and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total, and exchange-correlation energy functionals to the extent needed in applications of DFT to atoms, molecules, and solids. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems.
By utilizing the knowledge that a Hamiltonian is a unique functional of its ground-state density, the following fundamental connections between densities and Hamiltonians are revealed: Given that ${\ensuremath{\rho}}_{\ensuremath{\alpha}}, {\ensuremath{\rho}}_{\ensuremath{\beta}},\dots{},{\ensuremath{\rho}}_{\ensuremath{\omega}}$ are ground-level densities for interacting or noninteracting Hamiltonians H1,H2,…,HM{H}_{1}, {H}_{2},\dots{},{H}_{M}H1​,H2​,…,HM​ (MMM arbitrarily large) with local potentials v1{v}_{1}v1​,v2{v}_{2}v2​,…\dots{}…,vM{v}_{M}vM​, but given that we do not know which $\ensuremath{\rho}$ belongs with which HHH, the correct mapping is possible and is obtained by minimizing $\ensuremath{\int}d\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}} [{v}_{1}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}){\ensuremath{\rho}}_{\ensuremath{\alpha}}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})+{v}_{2}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}){\ensuremath{\rho}}_{\ensuremath{\beta}}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})+\ensuremath{\cdots}{v}_{M}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}}){\ensuremath{\rho}}_{\ensuremath{\omega}}(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})]$ with respect to optimum permutations of the $\ensuremath{\rho}$'s among the vvv's. A tight rigorous bound connects a density to its interacting ground-state energy via the one-body potential of the interacting system and the Kohn-Sham effective one-body potential of the auxiliary noninteracting system. A modified Kohn-Sham effective potential is defined such that its sum of lowest orbital energies equals the true interacting ground-state energy. Moreover, of all those effective potentials which differ by additive constants and which yield the true interacting ground-state density, this modified effective potential is the most invariant with respect to changes in the one-body potential of the true Hamiltonian. With the exception of the occurrence of certain linear dependencies, aaa density will not generally be associated with any ground-state wave function (is not wave function vvv representable) if that density can be generated by a special linear combination of three or more densities that arise from a common set of degenerate ground-state wave functions. Applicability of the "constrained search" approach to density-functional theory is emphasized for non-vvv-representable as well as for vvv-representable densities. In fact, a particular constrained ensemble search is revealed which provides a general sufficient condition for non-vvv representability by a wave function. The possible appearance of noninteger occupation numbers is discussed in connection with the existence of non-vvv representability for some Kohn-Sham noninteracting systems.
The treatment of degenerate states within Kohn-Sham density functional theory is a problem of long-standing and current interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion model whereby the equivalent density and energy are obtained via the unifying physical framework of quantal density functional theory. We describe the quantal theory of both ground and excited degenerate states, and for the cases of both pure state and ensemble v-representable densities. The quantal description further provides a rigorous physical interpretation of the corresponding Kohn-Sham energy functionals of the density, ensemble density, bidensity and ensemble bidensity, and of their respective functional derivatives. We conclude with examples of the mappings within the quantal theory.
We consider the v-representability of the particle density for a noninteracting system of spinless fermions by introducing the idea of proper order of a set of energy levels. It is shown that if E1{\mathit{E}}_{1}E1​(\ensuremath{\lambda}), E2{\mathit{E}}_{2}E2​(\ensuremath{\lambda}), and E3{\mathit{E}}_{3}E3​(\ensuremath{\lambda}) are three energy levels associated with some local potential ${\mathit{V}}_{\ensuremath{\lambda}}$(r) that is a continuous function of \ensuremath{\lambda}=(${\ensuremath{\lambda}}_{1}$,${\ensuremath{\lambda}}_{2}$,${\ensuremath{\lambda}}_{3}$) over all possible points \ensuremath{\lambda}, where ${\ensuremath{\lambda}}_{\mathit{i}}$ is the occupation number of the ith state and M=${\ensuremath{\lambda}}_{1}$+${\ensuremath{\lambda}}_{2}$+${\ensuremath{\lambda}}_{3}$ is the total number of particles distributed over the three levels, then there must be at least one \ensuremath{\lambda} for which the three levels are in so-called proper order, in which the levels below the highest occupied level are filled. This result provides a basis for the proof of ensemble v-representability of some N-particle density for which the ground-state degeneracy of the system is no more than three. As examples, three- and two-dimensional central systems are examined, and an N-particle central density is shown to be ensemble v-representable for small N (N\ensuremath{\le}14 and N\ensuremath{\le}9 for three- and two-dimensional cases, respectively). The implications for density-functional theory are discussed.
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 NNN-representable density kernels, that any finite non-negative differentiable function is an NNN-representable particle density.