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arXiv:0904.3963 · Journal of Physics B Atomic Molecular and Optical Physics

Optimization of generalized multichannel quantum defect reference functions for Feshbach resonance characterization

Rachidi Osséni, Olivier Dulieu, Maurice Raoult

Published Sep 8, 2009• 5 citations
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Abstract

This work stresses the importance of the choice of the set of reference functions in the generalized multichannel quantum defect theory to analyse the location and the width of a Feshbach resonance occurring in collisional cross-sections. This is illustrated on the photoassociation of cold rubidium atom pairs, which is also modelled using the mapped Fourier grid Hamiltonian method combined with an optical potential. The specificity of the present example lies in a high density of quasi-bound states (closed channel) interacting with a dissociation continuum (open channel). We demonstrate that the optimization of the reference functions leads to quantum defects with a weak energy dependence across the relevant energy threshold. The main result of our paper is that the agreement between both theoretical approaches is achieved only if optimized reference functions are used.

DOI
10.1088/0953-4075/42/18/185202

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This work stresses the importance of the choice of the set of reference functions in the generalized multichannel quantum defect theory to analyse the location and the width of a Feshbach resonance occurring in collisional cross-sections. This is illustrated on the photoassociation of cold rubidium atom pairs, which is also modelled using the mapped Fourier grid Hamiltonian method combined with an optical potential. The specificity of the present example lies in a high density of quasi-bound states (closed channel) interacting with a dissociation continuum (open channel). We demonstrate that the optimization of the reference functions leads to quantum defects with a weak energy dependence across the relevant energy threshold. The main result of our paper is that the agreement between both theoretical approaches is achieved only if optimized reference functions are used.
We develop a method for calculating multichannel wavefunctions in the spirit of quantum defect theory, based on numerically calculated reference functions. We benchmark the method by calculating cold collisional properties of 85Rb and 6Li in the presence of external magnetic fields tuned across specific s-wave Feshbach resonances and thereby reproducing known results. We then apply the method to calculate experimentally observed d-wave Feshbach resonance in 87Rb-85Rb cold collisions. Our numerical results for this d-wave resonance show good agreement with the experimental observations. The method is applicable to arbitrary interaction potentials and to any energy range near the scattering threshold. The implementation of our method to any multichannel two-body scattering problem is straightforward.
We introduce a choice of reference wave functions that allows multichannel quantum defect theory (MQDT) to describe ultracold collisions involving high-partial-wave quantum numbers LLL. This requires a careful standardization of the MQDT reference wave functions at long range to ensure their linear independence. To illustrate the simplicity and accuracy of the resulting theory, we perform a comprehensive calculation of $L\ensuremath{\le}2$ Fano-Feshbach resonances in the range 0−−10000--10000−−1000 G for the scattering of 40K+87Rb{}^{40}\mathrm{K}{+}^{87}\mathrm{Rb}40K+87Rb in their lowest hyperfine states. Moreover, we derive analytic expressions for our universal set of MQDT parameters in the threshold regime.
The multichannel quantum defect theory (MQDT) in combination with the frame transformation (FT) approach is applied to model the Fano–Feshbach resonances measured for 7 Li 87 Rb and 6 Li 87 Rb Marzok et al (2009 Phys. Rev. A 79 012717 ). The MQDT results show a level of accuracy comparable to that of previous models based on direct, fully numerical solutions of the the coupled channel Schrödinger equations. Here, energy levels deduced from 2-photon photoassociation (PA) spectra for 7 Li 85 Rb are assigned by applying the MQDT approach, obtaining the bound state energies for the coupled channel problem. Our results confirm that MQDT yields a compact description of PA observables as well as the Fano–Feshbach resonance positions and widths.
We analyze, within the generalized multichannel quantum defect theory framework, atomic binary collision cross sections over the $1\phantom{\rule{0.3em}{0ex}}\ensuremath{\mu}\mathrm{K}$ to 10mK10\phantom{\rule{0.3em}{0ex}}\mathrm{mK}10mK energy range just above the entrance channel threshold, a domain where the Wigner threshold law should apply. By adjusting the strength of a constant external magnetic field a Feshbach resonance is tuned at will over this energy range. In the threshold regime, the quasibound state interacts with an opening continuum whose wave function presents a strong energy dependence which reflects the breakdown of the WKB approximation. The effective discrete-continuum interactions become very sensitive to the energy. The consequences of these variations have been investigated by including threshold effects in the analysis of the Fano configuration-interaction theory [Phys. Rev. 124, 1866 (1961)] in terms of quantum defect theory quantities proposed by [Lecomte J. Phys. B 20, 3645 (1987)]. This analysis shows that the energy variations are in general so important that it becomes meaningless to associate a width with a Feshbach resonance. However, it is still possible to define the resonance energy, as long as the energy variation of the shift of the resonance, induced by the effective discrete-continuum interaction, remains linear over an energy range corresponding to the magnitude of the shift.
At the ultracold temperatures which occur in cold atom traps and Bose-Einstein condensates, only a few partial waves contribute to the scattering of ground-state alkali-metal atoms, and cross sections are extremely sensitive to threshold effects. We present an analysis of these threshold effects, using a generalized multichannel quantum defect theory (GMQDT) to construct a close-coupled scattering wave function which is analytic in energy across thresholds. We illustrate the theory using the hyperfine transitions in Na+Na\mathrm{N}\mathrm{a}+\mathrm{N}\mathrm{a}Na+Na collisions, and show that it gives results completely equivalent to the usual close-coupled cross sections. The virtue of the GMQDT is that it treats both open and closed channels on an equal footing, and all interchannel dynamics is summarized in a single real symmetric matrix Y(E)\mathbf{Y}(E)Y(E) which is essentially constant across thresholds (and often over excursions of energy which exceed the hyperfine splittings). The multichannel threshold energy behavior can then be related to calculable properties of the individual channels that are being closed. Many of the smaller spin depolarization cross sections are determined by very long-range ${\ensuremath{\alpha}}^{2}{/R}^{3}$ spin-spin interactions which are not well treated by GMQDT, and we correct these specific elements with a perturbative distorted-wave approximation which yields the observed threshold dependences and brings the GMQDT into perfect agreement with the exact close-coupled results.
Multichannel Quantum Defect Theory (MQDT) is shown to be capable of producing quantitatively accurate results for low-energy atom-molecule scattering calculations. With a suitable choice of reference potential and short-range matching distance, it is possible to define a matrix that encapsulates the short-range collision dynamics. Multichannel quantum defect theory can provide an efficient alternative to full coupled-channel calculations for low-energy molecular collisions. However, the efficiency relies on interpolation of the Y matrix that encapsulates the short-range dynamics. It is shown how the phases of the MQDT reference functions may be chosen so as to remove such poles from the vicinity of a reference energy and dramatically increase the range of interpolation. For the test cases of Mg+NH and Li+NH, the resulting optimized Y matrix may be interpolated smoothly over an energy range of several Kelvin and a magnetic field range of over 1000G. Calculations at additional energies and fields can then be performed at a computational cost that is proportional to the number of channels N and not to N cubed. MQDT thus provides a promising method for carrying out low-energy molecular scattering calculations on systems where full exploration of the energy and the field dependence is currently impractical.