User Manual for MOLSCAT, BOUND and FIELD, Version 2025.0: programs for quantum scattering properties and bound states of interacting pairs of atoms and molecules
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded internally and additional ones may be handled with plug-in routines. Plug-in routines may include external magnetic, electric or photon fields (and combinations of them). Simple interaction potentials are coded internally and more complicated ones may be handled with plug-in routines. BOUND is a general-purpose package for performing calculations of bound-state energies in weakly bound atomic and molecular systems using coupled-channel methods. It solves the same sets of coupled equations as MOLSCAT, and can use the same plug-in routines if desired, but with different boundary conditions. FIELD is a development of BOUND that locates external fields at which a bound state exists with a specified energy. One important use is to locate the positions of magnetically tunable Feshbach resonance positions in ultracold collisions. The program source code is available from https://github.com/molscat/molscat
MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded internally and additional ones may be handled with plug-in routines. Plug-in routines may include external magnetic, electric or photon fields (and combinations of them). Simple interaction potentials are coded internally and more complicated ones may be handled with plug-in routines. BOUND is a general-purpose package for performing calculations of bound-state energies in weakly bound atomic and molecular systems using coupled-channel methods. It solves the same sets of coupled equations as MOLSCAT, and can use the same plug-in routines if desired, but with different boundary conditions. FIELD is a development of BOUND that locates external fields at which a bound state exists with a specified energy. One important use is to locate the positions of magnetically tunable Feshbach resonance positions in ultracold collisions. The program source code is available from https://github.com/molscat/molscat
We have generalized the BOUND and MOLSCAT packages to allow calculations in basis sets where the monomer Hamiltonians are off diagonal and used this capability to carry out bound-state and scattering calculations on $^{3}\mathrm{He}\text{\ensuremath{-}}\mathrm{NH}$ and $^{4}\mathrm{He}\text{\ensuremath{-}}\mathrm{NH}$ as a function of magnetic field. Following the bound-state energies to the point where they cross thresholds gives very precise predictions of the magnetic fields at which zero-energy Feshbach resonances occur. We have used this to locate and characterize two very narrow Feshbach resonances in $^{3}\mathrm{He}\text{\ensuremath{-}}\mathrm{NH}$. Such resonances can be used to tune elastic and inelastic collision cross sections, and sweeping the magnetic field across them will allow a form of quantum control in which separated atoms and molecules are associated to form complexes. For the first resonance, where only elastic scattering is possible, the scattering length shows a pole as a function of magnetic field and there is a very large peak in the elastic cross section. For the second resonance, however, inelastic scattering is also possible. In this case the pole in the scattering length is dramatically suppressed and the cross sections show relatively small peaks. The peak suppression is expected to be even larger in systems with stronger inelasticity. The results suggest that calculations on ultracold molecular inelastic collisions may be much less sensitive to details of the potential energy surface than has been believed.
The susceptibility of ultracold gases to precise manipulation via external fields makes them ideal systems to study fundamental quantum mechanical phenomena. Various regimes, which are not possible to reach in condensed matter or nuclear physics, can be probed with these quantum gases. Especially the tunability of the interactions and confining potentials make that these ultracold gases offer unique possibilities to explore and study universal behavior. The tunability of the dominant two-body interactions in dilute ultracold atomic gases stems from the presence of Feshbach resonances. Via these resonances pairs of ultracold atoms can be associated to form ultracold molecules. In fact, measurements of Feshbach resonance positions can be used to reveal part of the underlying molecular structure. Vica versa, accurate molecular Born-Oppenheimer potentials can be used as input for full numerical coupled-channels calculations to reliably predict Feshbach resonances. For most of the heteronuclear mixtures currently studied however, the relevant molecular potentials are not accurate enough. As the coupled-channels method is often too elaborate and too time consuming to be used to fit the measured data to enable the construction of more accurate potentials, a need for accurate models which complement this established method is created. In this thesis we have developed a simplified model for resonant scattering of two ultracold atoms which fulfills this need. The asymptotic bound-state model (ABM) is a hierarchical model which can be systematically increased in complexity and accuracy. In its most simple form, the ABM only needs two parameters to predict the position and strength of Feshbach resonances: Two binding energies corresponding to the least bound state of the two molecular potentials involved. We demonstrate that this model, although it is solely based on bound states, can incorporate threshold effects. Additionally, the model can be extended to include: Multiple vibrational levels, overlapping resonances, and magnetic dipole-dipole interactions. This versatile model allows for a description of Feshbach resonances in a large variety of systems without accurate knowledge of the relevant molecular Born-Oppenheimer potentials. Being computationally light, the ABM can be used to analyze measurements of Feshbach resonances and hereby expose the basic underlying molecular structure. Additionally, the ABM is well suited to map out all available Feshbach resonances in a system. This ability is particularly useful when an optimal resonance is required for a certain experiment. For the 6Li-40K mixture we have utilized this ability to experimentally observe a strong Feshbach resonance which offers promising perspectives to reach the strongly interacting universal regime in a mass-imbalanced Fermi gas. By analyzing the various inelastic decay processes and the accuracy of the ab initio Born-Oppenheimer potentials, we predict a strong resonance in a mixture of metastable bosonic and fermionic helium atoms. For the homonuclear (bosonic as well as fermionic) helium gas we do not find strong resonances. For an ultracold gas of 40K atoms, an elaborate combined theoretical and experimental effort is presented to map out the Feshbach resonance structure. On the experimental side we observed 36 Feshbach resonances, 31 of which where observed for the first time. These observations are in excellent agreement with coupled-channels calculations which use unmodified Born-Oppenheimer potentials as input. On the theoretical side, we present a comparison between different simplified models of resonance scattering and the full numerical coupled-channels calculations. We have developed the resonant state model (RSM) to describe the resonant scattering of two ultracold atoms. This model is founded on resonant states, the natural (eigen) frequencies of the two-body system, and their non-trivial properties. Threshold effects are implicitly build into the RSM. The RSM can describe the effect of the continuum of scattering states, states which are neglected in the ABM, on the position and strength of a Feshbach resonance by only a few resonant states. Especially when a low-energy resonance is embedded in the continuum of scattering states, the effect of these states on the Feshbach resonance cannot be neglected. The RSM can be viewed as the natural generalization of the ABM. As the RSM can be based on just a few resonant states, it retains the computational simplicity of the ABM. Using the tunability of two-body interactions induced by a Feshbach resonance, we describe a crossover for a rotating Fermi gas between two strongly-correlated many-body states. We demonstrate that the correlation induced long-range interaction will shift the crossover with respect to the non-rotating case.
Collision properties of atoms and molecules in low temperature gases can be controlled by applying an external magnetic or electric field. The external field shifts the energy levels of the colliding particles, which gives rise to Feshbach resonances modifying the scattering cross sections. The resonances occur at particular magnitudes of the external field, where a bound state of the collision complex is degenerate with a scattering state. The positions of the resonances in the external field are usually identified by computing either the scattering cross sections or the bound states of the collision complex as functions of the external field magnitude. We propose a more efficient method for locating Feshbach resonances that requires neither of these computations. In particular, we show that the positions of Feshbach resonances can be identified by computing the log-derivative of the total wave function in a classically allowed region as a function of the external field strength. This procedure is particularly useful for locating narrow Feshbach resonances that may be hard to identify with the other methods.
Abstract We discuss s-wave scattering in an atomic binary collision with two coupled channels, tunable by an external magnetic field, one channel open and the other closed for the incident energies considered. The analysis is performed with a stylized model of square-well potentials. This simplification allows for a pedagogically thorough discussion of the different scattering resonances that appear in coupled channels. One of them, the potential resonances at vanishing energy, occurs as a bound state of the coupled system emerges, in turn, tuned at a very precise value of the external field. The other resonances, described by Feshbach theory, occur when the incident energy is near a bound state of the closed channel, as if it were decoupled from the open channel. These resonances exist for values of the external field above a particular threshold value. Besides the potential intrinsic value of this study in a quantum mechanics course, as the analysis can be performed with minor numerical calculations, it is also an aid for the understanding of current research advances in the exciting field of ultracold gases.
By applying a magnetic field across a trapped ultracold gas of alkali metal atoms, it is possible to alter the binding energies of near threshold molecular states. The proximity of molecular states to the scattering threshold has a strong effect on the threshold scattering characteristics. Because of this the magnetic field strength can be used to control low energy scattering within the gas. This resonant phenomena is referred to as a magnetically tuneable Feshbach resonance. This thesis looks at these and related phenomena in the context of trapped potassium atoms. First, we perform coupled-channels calculations in order to characterise a group of previously unreported Feshbach resonances, occurring in a host of different collision channels. Next, we compare these characterisations to empirical data, and more simplified models. Second, a detailed investigation into the photodissociation of weakly bound Feshbach molecules is carried out. This allows us to gain new insights into the structure of the exit channel interaction. We make semi-classical arguments which enable experimentalists to directly measure the height of potential barriers. We also perform detailed numerical calculations which, in conjunction with experimental data, allow us to develop a fine-tuned potential model for the exit state. Third, we model weakly bound triatomic states and their impact on near threshold scattering. Then, we discuss the use of three body recombination as a tool for observing Efimov states. Furthermore, we model the three body recombination rate using a simplified two channel model. Finally we suggest a method intended to provide the basis for numerical calculations using realistic Born-Oppenheimer potentials. It could also be used to analytically study near threshold three body physics.
We discuss s-wave scattering in an atomic binary collision with two coupled channels, tunable by an external magnetic field, one channel open and the other closed for the incident energies considered. The analysis is performed with a stylized model of square-well potentials. This simplification allows for a pedagogically thorough discussion of the different scattering resonances that appear in coupled channels. One of the them, the potential resonances at vanishing energy, occur as a bound state of the coupled system emerges, in turned tuned at a very precise value of the external field. The other resonances, described by Feshbach theory, occur when the incident energy is near a bound state of the closed channel, as if it were decoupled from the open channel. These resonances exist for values of the external field above a particular threshold value. Besides the potential intrinsic value of this study in a quantum mechanics course, as the analysis can be performed with minor numerical calculations, it is also an aid for the understanding of current research advances in the exciting field of ultracold gases.