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arXiv:2004.09091 · Atoms

Multichannel Quantum Defect Theory with Numerical Reference Functions: Applications to Cold Atomic Collisions

Dibyendu Sardar, Arpita Rakshit, Somnath Naskar, Bimalendu Deb

Published Mar 21, 2026• 1 citation
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Abstract

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.

DOI
10.3390/atoms14030026

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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.
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.
Multichannel quantum-defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali-metal atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged KKK matrix Ksr{\mathbf{K}}_{\text{sr}}Ksr​, which encapsulates the short-ranged physics into a handful of low-energy parameters that exhibit simple and smooth dependence on energy and field. Here, we compare three different methods for computing Ksr{\mathbf{K}}_{\text{sr}}Ksr​ for homonuclear collisions of alkali-metal atoms, from lithium to cesium. The MQDT calculations are benchmarked against numerically converged coupled-channels calculations that use a log-derivative propagator out to the asymptotic region. We study how well these approximations reproduce positions of sss-wave magnetic Feshbach resonances, comparing with experiment where possible, and identify the limitations of various approximations.
Homonuclear ultracold elastic sss-wave collisions of alkali atoms via multichannel quantum defect theory
Multichannel quantum defect theory (MQDT) provides a powerful toolkit for describing and understanding collisions of cold alkali atoms. Various MQDT approximations differ primarily in how they characterize the so-called short-ranged KKK-matrix, Ksr{\mathbf K}_{\text{sr}}Ksr​, which encapsulates the short-ranged, high-energy physics into a handful of low-energy parameters that exhibit simple and smooth dependence on energy and field. Here, we compare three different methods for computing Ksr{\mathbf K}_{\text{sr}}Ksr​ for homonuclear collisions of alkali atoms, from lithium to cesium. The MQDT calculations are benchmarked against numerically converged coupled-channels calculations that use a log-derivative propagator out to the asymptotic region. We study how well these approximations reproduce positions of sss-wave magnetic Feshbach resonances, comparing to experiment where possible, and identify the limitations of various approximations.
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.
We develop an analytical model for ultracold atom–ion collisions using the multichannel quantum-defect formalism. The model is based on analytical solutions of the r −4 long-range potential and on the application of a frame transformation between asymptotic and molecular bases. This approach allows the description of atom–ion interaction in the ultracold domain in terms of only three parameters: the singlet and triplet scattering lengths, assumed to be independent of the relative motion angular momentum, and the lead dispersion coefficient of the asymptotic potential. We also introduce corrections to the scattering lengths that improve the accuracy of our quantum-defect model for higher-order partial waves, a particularly important result for an accurate description of shape and Feshbach resonances at finite temperature. The theory is applied to the system composed of a 40 Ca + ion and a Na atom, and compared with numerical coupled-channel calculations carried out using ab initio potentials. For this particular system, we investigate the spectrum of bound states, the rate of charge-transfer processes and the collision rates in the presence of magnetic Feshbach resonances at zero and finite temperature.