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Journal of Physics B Atomic Molecular and Optical Physics

One-electron densities of freely rotating Wigner molecules

Jerzy Ciosłowski

Published Aug 31, 2017• 9 citations

Abstract

Abstract A formalism enabling computation of the one-particle density of a freely rotating assembly of identical particles that vibrate about their equilibrium positions with amplitudes much smaller than their average distances is presented. It produces densities as finite sums of products of angular and radial functions, the length of the expansion being determined by the interplay between the point-group and permutational symmetries of the system in question. Obtaining from a convolution of the rotational and bosonic components of the parent wavefunction, the angular functions are state-dependent. On the other hand, the radial functions are Gaussians with maxima located at the equilibrium lengths of the position vectors of individual particles and exponents depending on the scalar products of these vectors and the eigenvectors of the corresponding Hessian as well as the respective eigenvalues. Although the new formalism is particularly useful for studies of the Wigner molecules formed by electrons subject to weak confining potentials, it is readily adaptable to species (such as ʻballiums’ and Coulomb crystals) composed of identical particles with arbitrary spin statistics and permutational symmetry. Several examples of applications of the present approach to the harmonium atoms within the strong-correlation regime are given.

DOI: 10.1088/1361-6455/aa8969

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Abstract A formalism enabling computation of the one-particle density of a freely rotating assembly of identical particles that vibrate about their equilibrium positions with amplitudes much smaller than their average distances is presented. It produces densities as finite sums of products of angular and radial functions, the length of the expansion being determined by the interplay between the point-group and permutational symmetries of the system in question. Obtaining from a convolution of the rotational and bosonic components of the parent wavefunction, the angular functions are state-dependent. On the other hand, the radial functions are Gaussians with maxima located at the equilibrium lengths of the position vectors of individual particles and exponents depending on the scalar products of these vectors and the eigenvectors of the corresponding Hessian as well as the respective eigenvalues. Although the new formalism is particularly useful for studies of the Wigner molecules formed by electrons subject to weak confining potentials, it is readily adaptable to species (such as ʻballiums’ and Coulomb crystals) composed of identical particles with arbitrary spin statistics and permutational symmetry. Several examples of applications of the present approach to the harmonium atoms within the strong-correlation regime are given.

Explicit asymptotic expressions for natural orbitals and their occupancies are derived for the harmonium atom at the strong-correlation limit at which the confinement strength omega tends to zero. Unlike in systems with moderate correlation effects, the occupancies at the omega-->0 limit (derived from occupation amplitudes with alternating sign patterns) are vanishingly small and asymptotically independent of the angular momentum, forming a geometric progression with the scale factor proportional to omega(1/3) and the common ratio of ca. 0.0186. The radial components of the natural orbitals are given by products of polynomials and Gaussian functions that, as expected, peak at approximately half of the equilibrium interelectron distance.

The trial wavefunctions for few-electron quantum rings are presented to describe the spin-dependent rotating Wigner molecule states. The wavefunctions are constructed from the single-particle orbits which contain two variational parameters to describe the shape and size dependence of electron localization in the ring-like confinement. They can explicitly show the size dependence of single-particle orbital occupation to give an understanding of the spin rules of ground states without magnetic fields. They can also correctly describe the spin and angular momentum transitions in magnetic fields. By examining the von Neumann entropy, it is demonstrated that the wavefunctions can illustrate the entanglement between electrons in quantum rings, including the AB oscillations as well as the spin and size dependence of the entropy. Such trial wavefunctions will be useful in investigating spin-related quantum behaviors of a few electrons in quantum rings.

Explicit asymptotic expressions are derived for the reduced one-electron density matrices (the 1-matrices) of strongly correlated two- and three-electron harmonium atoms in the ground and first excited states. These expressions, which are valid at the limit of small confinement strength ω, yield electron densities and kinetic energies in agreement with the published values. In addition, they reveal the ω(5/6) asymptotic scaling of the exchange components of the electron-electron repulsion energies that differs from the ω(2/3) scaling of their Coulomb and correlation counterparts. The natural orbitals of the totally symmetric ground state of the two-electron harmonium atom are found to possess collective occupancies that follow a mixed power/Gaussian dependence on the angular momentum in variance with the simple power-law prediction of Hill's asymptotics. Providing rigorous constraints on energies as functionals of 1-matrices, these results are expected to facilitate development of approximate implementations of the density matrix functional theory and ensure their proper description of strongly correlated systems.

Strong repelling interactions between a few fermions or bosons confined in two-dimensional circular traps lead to particle localization and formation of quantum Wigner molecules (QWMs) possessing definite point-group space symmetries. These point-group symmetries are "hidden" (or emergent), namely they cannot be traced in the circular single-particle densities (SPDs) associated with the exact many-body wave functions, but they are manifested as characteristic signatures in the ro-vibrational spectra. An example, among many, are the few-body QWM states under a high magnetic field or at fast rotation, which are precursor states for the fractional quantum Hall effect. The hidden geometric symmetries can be directly revealed by using spin-resolved conditional probability distributions, which are extracted from configuration-interaction (CI), exact-diagonalization wave functions. The hidden symmetries can also be revealed in the CI SPDs by reducing the symmetry of the trap (from circular to elliptic to quasi-linear). In addition the hidden symmetries are directly connected to the explicitly broken-symmetry (BS) solutions of mean-field approaches, such as unrestricted Hartree-Fock (UHF). A companion step of restoration of the broken symmetries via projection operators applied on the BS-UHF solutions produces wave functions directly comparable to the CI ones, and sheds further light into the role played by the emergence of hidden symmetries in the exact many-body wave functions. Illustrative examples of the importance of hidden symmetries in the many-body problem of few electrons in semiconductor quantum dots and of few ultracold atoms in optical traps (where unprecedented control of the interparticle interaction has been experimentally achieved recently) will be presented.

We discuss the rotational excitations of highly quantum many-body systems (for example, polyatomic molecules or microdroplets of helium). For a general system, the states Fί, where and ί is a rotationally invariant ground or vibrational state, are shown to be eigenfunctions of L 2 and Lz , with eigenvalues L(L+1)ħ 2 and Lħ (for even L). These wavefunctions preserve the translational invariance and the permutation and inversion symmetries of the N-particle state ί. For harmonic pair interactions, the f = 1 wavefunctions are shown to be exact eigenstates of the N-body hamiltonian. For large N, the states Fί(f=1) represent surface oscillations of the type first proposed by Bohr. An inequality for the rotational excitation energy is obtained variationally; it depends on two, three, and four-particle correlations. Other translationally invariant angular momentum eigenfunctions are also discussed.