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APS

Three Electrons in a Harmonic Oscillator Potential: Pairs versus Single Particles

M. Taut, Katarzyna Pernal, Jerzy Ciosłowski, Volker Staemmler

Published Mar 1, 2003• 0 citations
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Abstract

The three-dimensional Schrodinger equation for three electrons in a parabolic confinement potential (with strength measured by the frequency ω) can be decoupled into three pair problems, provided the expectation value of the center of mass vector R is small compared with the average distance between the electrons. This should be fulfilled at the strong correlation limit (small ω), where the electron system tends to crystallize. The remaining part of the Hamiltonian, which is not included in the independent pair model, is taken into account in perturbation theory. The complementary treatment of the weak correlation limit (large ω) considers noninteracting electrons as a zeroth-order approximation and includes the electron–electron interaction in perturbation theory. It turns out that both approaches match satisfactorily for intermediate ω. Our results are compared with those obtained with the Hartree–Fock, configuration interaction, multiconfigurational complete active space, and stochastic variational method approaches and the data from a Wigner crystal treatment in a harmonic approximation.

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•Jan 1, 2016•0 citations
The three-dimensional Schrodinger equation for three electrons in a parabolic confinement potential (with strength measured by the frequency ω) can be decoupled into three pair problems, provided the expectation value of the center of mass vector R is small compared with the average distance between the electrons. This should be fulfilled at the strong correlation limit (small ω), where the electron system tends to crystallize. The remaining part of the Hamiltonian, which is not included in the independent pair model, is taken into account in perturbation theory. The complementary treatment of the weak correlation limit (large ω) considers noninteracting electrons as a zeroth-order approximation and includes the electron–electron interaction in perturbation theory. It turns out that both approaches match satisfactorily for intermediate ω. Our results are compared with those obtained with the Hartree–Fock, configuration interaction, multiconfigurational complete active space, and stochastic variational method approaches and the data from a Wigner crystal treatment in a harmonic approximation.
A full strength Coulomb interaction between trapped electrons can be felt only in absence of a neutralizing background. In order to study quantum degenerate electrons without such a background, an external trap is needed to compensate for the strong electronic repulsion. As a basic model for such a system, we study a trapped electron pair in a harmonic trap with an explicit inclusion of its Coulomb interaction. We find the eigenenergy of the ground state, confirming earlier work in the context of harmonium. We extend this to a complete set of properly scaled energies for any value of the trapping strength, including the excited states. The problem is solved either numerically or by making harmonic approximations to the potential. As function of the trapping strength a crossover can be made from the strongly to the weakly-coupled regime, and we show that in both regimes perturbative methods based on a pair-wise electron description would be effective for a many-particle trapped electron system, which resembles a Wigner crystal in the ground state of the strongly coupled limit.
Calculations of sub-μhartree accuracy employing explicitly correlated Gaussian lobe functions produce comprehensive data on the energy E(ω), its components, and the one-electron properties of the two lowest-energy states of the three-electron harmonium atom. The energy computations at 19 values of the confinement strength ω ranging from 0.001 to 1000.0, used in conjunction with a recently proposed robust interpolation scheme, yield explicit approximants capable of estimating E(ω) and the potential energy of the harmonic confinement within a few tenths of μhartree for any ω ≥ 0.001, the respective errors for the kinetic energy and the potential energy of the electron-electron repulsion not exceeding 2 μhartrees. Thanks to the correct ω → 0 asymptotics incorporated into the approximants, comparable accuracy is expected for values of ω smaller than 0.001. Occupation numbers of the dominant natural spinorbitals and two different measures of electron correlation are also computed.
The potential energy curve and the electron density distribution for low-lying electronic states of the helium and lithium atoms confined by an anisotropic harmonic oscillator potential have been studied for different confinement parameters (ω x , ω y , ω z ) by using the quantum chemical configuration interaction (CI) method employing a Cartesian anisotropic Gaussian basis set supplemented by a quantum chemical standard Cartesian Gaussian basis set, respectively. In the case of the helium atom full CI wavefunctions have been used, and in the case of the lithium atom multi-reference CI wavefunctions have been employed. The results for the two confined quantum systems are compared to each other: parabolic-and non-parabolic-type potential energy curves are observed for states of both atoms in different type harmonic oscillator confinement. The non-parabolic potentials always appear in pairs, one with a double minimum and the other with a sharp edge at the minimum. They result from the interaction of energetically nearby states of the same symmetry. The electron density distributions of the states of the two atoms show deformation from spherical symmetry according to the symmetry and strength of the confining potential at the position of the atoms. The electron distribution of the states having non-parabolic potential energy curves is strongly deformed and occasionally shows curvilinear nodal planes of parabolic shape.
At the limit of an infinite confinement strength ω, the ground state of a system that comprises two fermions or bosons in harmonic confinement interacting through the Fermi-Huang pseudopotential remains strongly correlated. A detailed analysis of the one-particle description of this "contactium" reveals several peculiarities that are not encountered in conventional model systems (such as the two-electron harmonium atom, ballium, and spherium) involving Coulombic interparticle interactions. First of all, none of the natural orbitals (NOs) {ψn(ω;r)} of the contactium is unoccupied, which implies nonzero collective occupancies for all the angular momenta. Second, the NOs and their non-ascendingly ordered occupation numbers {νn} turn out to be related to the eigenfunctions and eigenvalues of a zero-energy Schrödinger equation with an attractive Gaussian potential. This observation enables the derivation of their properties, such as the n-4/3 asymptotic decay of νn at the n→∞ limit (which differs from that of n-8/3 in the Coulombic systems), the independence of the confinement energy vn=⟨ψn(ω;r)|12ω2r2|ψn(ω;r)⟩ of n, and the n-2/3 asymptotic decay of the respective contribution νntn to the kinetic energy. Upon suitable scaling, the weakly occupied NOs of the contactium turn out to be virtually identical to those of the two-electron harmonium atom at the ω → ∞ limit, despite the entirely different interparticle interactions in these systems.
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.
Quantum many-body systems can be studied theoretically from first principles using microscopic models, but the computational cost of numerically exact calculations increases exponentially with the number of particles and the complexity of the interaction, limiting the systems that can be analysed. The Hartree-Fock-Bogoliubov (HFB) and quasiparticle random phase approximation (QRPA) methods, heavily used in nuclear physics, rely on mean-field approximations but scale more favourably with increasing system size and complexity. In this work we apply these methods to the problem of a two-dimensional harmonically trapped Fermi gas with attractive interactions, with the goal of investigating the validity of the approximations in the few-body limit. We implement the approximate methods in code and then compare them with exact calculations. We find that the HFB method can account for pairing correlations that arise due to the attractive interaction, predicting well the ground state energy even at high interaction strengths. Also, the excitation spectra predicted by the QRPA method qualitatively match the true spectra, reproducing the expected subset of excitations. Finally, we see that perturbative corrections can be used to improve the ground state energy estimate of the HFB.