2018•Physical Review AOpen access

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

Andre Laestadius, Erik I. Tellgren

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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.

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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.

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Available 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.

Key concepts: Degenerate energy levels, Ground state, Degeneracy (biology), Hamiltonian (control theory), Wave function, Physics, Quantum mechanics, State (computer science)

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