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arXiv:1211.7234 · Physical Review A

Analytical matrix elements of the Uehling potential in three-body systems and applications to exotic molecules

Jean‐Philippe Karr, Laurent Hilico

Published Jan 14, 2013• 3 citations
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Abstract

Exact analytical expressions for the matrix elements of the Uehling potential in a basis of explicitly correlated exponential wave functions are presented. The obtained formulas are then used to compute with an improved accuracy the vacuum polarization correction to the binding energy of muonic and pionic molecules, both in a first-order perturbative treatment and in a nonperturbative approach. The first resonant states lying below the $n=2$ threshold are also studied, by means of the stabilization method with a real dilatation parameter.

DOI
10.1103/physreva.87.012506

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Exact analytical expressions for the matrix elements of the Uehling potential in a basis of explicitly correlated exponential wave functions are presented. The obtained formulas are then used to compute with an improved accuracy the vacuum polarization correction to the binding energy of muonic and pionic molecules, both in a first-order perturbative treatment and in a nonperturbative approach. The first resonant states lying below the n=2n=2n=2 threshold are also studied, by means of the stabilization method with a real dilatation parameter.
A Hookean model of a three-body problem for particles with arbitrary masses and charges where two of them interact with each other through a Coulomb potential and with the third through a harmonic potential is presented. It is shown that a condition relating the masses to the harmonic coupling constants must be satisfied in order to render this problem separable. A general exact analytic solution written in terms of the relative interparticle coordinates is given as well as general expressions for the total and binding energies of this three-body system. We apply these results to examine electronic, muonic, antiprotonic, and pionic families of non-Born-Oppenheimer Hookean systems. The first contains the atoms or atomic ions: ${\mathrm{Ps}}^{\ensuremath{-}}({e}^{+}{e}^{\ensuremath{-}}{e}^{\ensuremath{-}})$, ${\mathrm{H}}^{\ensuremath{-}}({p}^{+}{e}^{\ensuremath{-}}{e}^{\ensuremath{-}})$, ${\mathrm{D}}^{\ensuremath{-}}({d}^{+}{e}^{\ensuremath{-}}{e}^{\ensuremath{-}})$, ${\mathrm{T}}^{\ensuremath{-}}({p}^{+}{e}^{\ensuremath{-}}{e}^{\ensuremath{-}})$, $^{4}\mathrm{He}(h{e}^{+2}{e}^{\ensuremath{-}}{e}^{\ensuremath{-}})$, and the following molecular ions: ${\mathrm{Ps}}_{2}^{+}({e}^{\ensuremath{-}}{e}^{+}{e}^{+})$, ${\mathrm{H}}_{2}^{+}({e}^{\ensuremath{-}}{p}^{+}{p}^{+})$, $\mathrm{H}{\mathrm{D}}^{+}({e}^{\ensuremath{-}}{d}^{+}{p}^{+})$, ${\mathrm{HT}}^{+}({e}^{\ensuremath{-}}{t}^{+}{p}^{+})$, ${\mathrm{DT}}^{+}({e}^{\ensuremath{-}}{d}^{+}{t}^{+})$, ${\mathrm{D}}_{2}^{+}({e}^{\ensuremath{-}}{d}^{+}{d}^{+})$, ${\mathrm{T}}_{2}^{+}({e}^{\ensuremath{-}}{t}^{+}{t}^{+})$. The muonic and antiprotonic families are similar to the electronic ones except that the species are formed replacing ${e}^{\ensuremath{-}}$ by ${\ensuremath{\mu}}^{\ensuremath{-}}$ or ${p}^{\ensuremath{-}}$. The pionic family comprises exotic atoms containing at least one pion. We also apply these results to two-electron three-dimensional spherical quantum dots and for these systems we examine the effect of electronic correlation, particularly on the singlet-triplet transitions and on the collective motion of the electrons and center of mass leading to ``floppy''dynamics.
We derive the explicit expression of the three self-energies that one encounters in many-body perturbation theory: the well-known GW self-energy, as well as the particle-particle and electron-hole T-matrix self-energies. Each of these can be easily computed via the eigenvalues and eigenvectors of a different random-phase approximation linear eigenvalue problem that completely defines their corresponding response function. For illustrative and comparative purposes, we report the principal ionization potentials of a set of small molecules computed at each level of theory. The performance of these schemes on strongly correlated systems (B2 and C2) is also discussed.
The adiabatic hyperspherical technique is applied to investigate the asymptotic behavior of three-body systems. Here our attention is focused on deriving the analytical expressions for the asymptotic effective potential curves and the corresponding channel wave functions of the system, which, so far, cannot be obtained otherwise by conventional numerical methods to the required accuracy. Firstly, we consider a system of three charged particles of which two have opposite charges. We study such asymptotic regions in which one particle is far away from the other two, leaving them in either the ground state or, more importantly, excited ones. Asymptotic adiabatic hyperspherical potential curves and channel wave functions, valid through 1/R$\sp4$ and 1/R$\sp2$ respectively, are obtained. The wave functions and potentials include the polarization potential characteristic of the polarized orbital approximation. Terms specific to the separation in hyperspherical coordinates are identified. This investigation is then extended to three-body systems such as Helium and other iso-electronic ions in which two of the particles are identical. A symmetrization treatment of such systems leads us to a reasonable approximation to their asymptotic potential curves. Secondly, we study three neutral bosons with two-body short range interactions characterized by the so-called effective range r$\sb{\rm o}$ and scattering length c$\sb{\rm o}$. Analytical expressions for the effective hyper-radial potential are also obtained without explicit use of the two-body potential. The analytical results are then used to compare the general asymptotic behaviors of three-body systems interacting via short range potentials with those interacting via long range Coulomb ones. Possible loosely bound states of the system have also been analyzed quantitatively and the result confirms the prediction by Efimov. At the same time, some new characteristics of the three-body system are discussed. This investigation, once again, demonstrates the adiabatic hyperspherical method as a comprehensive framework for quantitative treatment of three-body systems.
The method of correlated basis functions provides a means of systematically exploiting our intuitive understanding of real physical systems. Here we seek especially to develop a formalism for describing systems of strongly interacting fermions, for example, nuclei and liquid He3{\mathrm{He}}^{3}He3, using a complete set of correlated functions ${\ensuremath{\Psi}}_{\mathrm{m}}=\frac{F{\ensuremath{\Phi}}_{\mathrm{m}}}{{({\ensuremath{\Phi}}_{\mathrm{m}}, {F}^{2}{\ensuremath{\Phi}}_{\mathrm{m}})}^{\frac{1}{2}}}$. FFF is taken as a product of two-body factors, $\ensuremath{\Pi}{i<j}^{}[f({r}_{\mathrm{ij}})]$, the f(rij)f({r}_{\mathrm{ij}})f(rij​) embodying at least the correlations arising from strong short-range repulsions; and ${{\ensuremath{\Phi}}_{\mathrm{m}}}$, a set of independent-particle-model functions which might serve as a basis in the absence of highly singular interactions. The matrix elements Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​, Nmn{\mathfrak{N}}_{\mathrm{mn}}Nmn​ of the Hamiltonian and identity operators with respect to the correlated basis ${{\ensuremath{\Psi}}_{\mathrm{m}}}$ are evaluated by generalization of cluster-expansion techniques developed originally for the calculation of the partition function of a classical imperfect gas and adapted to the quantum-mechanical many-body problem by Iwamoto and Yamada. Contributions to our expansions for the Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​ are classified according to order of magnitude in the quantity $\ensuremath{\rho}\ensuremath{\omega}$, where $\ensuremath{\omega}=\ensuremath{\int}({f}^{2}(r)\ensuremath{-}1)d\mathrm{r}$ is a "correlation parameter" and $\ensuremath{\rho}$ the average particle density. To the extent that $|\ensuremath{\rho}\ensuremath{\omega}|$ is small, it provides a true expansion parameter. A detailed technical discussion of the cluster expansions is given, with special emphasis on their symmetry properties upon truncation. Although the many-body problem is soluble by simultaneous diagonalization of the matrices (Hmn{\mathfrak{H}}_{\mathrm{mn}}Hmn​) and (Nmn{\mathfrak{N}}_{\mathrm{mn}}Nmn​), it is preferable first to transform to an orthonormal basis of "unperturbed" correlated functions ${{\ensuremath{\Theta}}_{\mathrm{m}}}$ with respect to which the Hamiltonian and identity operators have the matrix representations (Hmn{H}_{\mathrm{mn}}Hmn​) and $({N}_{\mathrm{mn}})=({\ensuremath{\delta}}_{\mathrm{mn}})$, and then to attempt the separate diagonalization of (Hmn{H}_{\mathrm{mn}}Hmn​). In general, such a transformation is expedited by the L\"owdin procedure carried out to the desired order in $\ensuremath{\rho}\ensuremath{\omega}$. However, a Schmidt orthogonalization scheme might prove more advantageous in specific cases. Field-theoretic techniques (of both perturbative and nonperturbative nature) may be brought to bear in the diagonalization of (Hmn{H}_{\mathrm{mn}}Hmn​). The inverse of the unitary transformation which takes the basis ${{\ensuremath{\Phi}}_{\mathrm{m}}}$ into the basis ${{\ensuremath{\Theta}}_{\mathrm{m}}}$, applied to the given singular Hamiltonian, leads---for any FFF in the class considered---to a non-singular "effective Hamiltonian." Following this formal cue, we set out to construct explicitly a second-quantized effective Hamiltonian which generates the same matrix elements, to prescribed order in $\ensuremath{\rho}\ensuremath{\omega}$, when operating between independent-particle kets of the model occupation-number representation, as does the given Hamiltonian in the configuration-space representation, between the corresponding correlated functions of the L\"owdin basis. The quasiparticles described by this effective Hamiltonian interact via well-behaved two-body, three-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}, QQQ-body, \ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{} potentials, in contrast to the highly singular two-body interactions of the real particles. For small $|\ensuremath{\rho}\ensuremath{\omega}|$, the effective two-body forces predominate. An avenue to deeper understanding of the applicability of the nuclear-shell model and the dressed-quasiparticle theory of liquid He3{\mathrm{He}}^{3}He3 has been opened. This article treats only the formalism for a uniform extended medium. Numerical calculations, as well as the extension of the method to finite systems, will follow.