arXiv subjects

C. Ruth Le Sueur

Publications and source records attributed to C. Ruth Le Sueur.

17 recordsLinked to original sources

arXiv2026

Converging on bound states in coupled-channel calculations

We develop a robust algorithm for locating bound states in coupled-channel calculations. Bound states exist at energies where an individual eigenvalue of a log-derivative or ratio matching matrix passes through zero. We describe an algorithm to identify the required eigenvalue of the matching matrix over the full range of energy where it exists. This allows much simpler programming than previous methods. We also consider the choice of the matching distance $R_\textrm{match}$, where the matching matrix is defined; coupled-channel methods are most efficient if $R_\textrm{match}$ is chosen to be in the classically allowed region for all channels that support bound states of interest, but not very close to a node in the wavefunction.

physics.chem-ph↗

arXiv2025

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

physics.chem-ph↗

arXiv2025

Formation of ultracold $^{39}$K$^{133}$Cs Feshbach molecules

We report the creation of an ultracold gas of bosonic $^{39}$K$^{133}$Cs molecules. We first demonstrate a cooling strategy relying on sympathetic cooling of $^{133}$Cs to produce an ultracold mixture. From this mixture, weakly bound molecules are formed using a Feshbach resonance at 361.7 G. The molecular gas contains $7.6(10)\times 10^3$ molecules with a lifetime of about 130 ms, limited by two-body decay. We perform Feshbach spectroscopy to observe several new interspecies resonances and characterize the bound state used for magnetoassociation. Finally, we fit the combined results to obtain improved K-Cs interaction potentials. This provides a good starting point for the creation of ultracold samples of ground-state $^{39}$K$^{133}$Cs molecules.

cond-mat.quant-gas↗

arXiv2023

Making molecules by mergoassociation: two atoms in adjacent nonspherical optical traps

Mergoassociation of two ultracold atoms to form a weakly bound molecule can occur when two optical traps that each contain a single atom are merged. Molecule formation occurs at an avoided crossing between a molecular state and the lowest motional state of the atom pair. We develop the theory of mergoassociation for pairs of nonidentical nonspherical traps. We develop a coupled-channel approach for the relative motion of the two atoms and present results for pairs of cylindrically symmetrical traps as a function of their anisotropy. We focus on the strength of the avoided crossing responsible for mergoassociation. We also develop an approximate method that gives insight into the dependence of the crossing strength on aspect ratio.

physics.atom-ph↗

arXiv2023

Shielding collisions of ultracold CaF molecules with static electric fields

We study collisions of ultracold CaF molecules in strong static electric fields. These fields allow the creation of long-range barriers in the interaction potential, effectively preventing the molecules from reaching the short-range region where inelastic and other loss processes are likely to occur. We carry out coupled-channel calculations of rate coefficients for elastic scattering and loss. We develop an efficient procedure for including energetically well-separated rotor functions in the basis set via a Van Vleck transformation. We show that shielding is particularly efficient for CaF and allows the rate of two-body loss processes to be reduced by a factor of $10^7$ or more at a field of 23 kV/cm. The loss rates remain low over a substantial range of fields. Electron and nuclear spins cause strong additional loss in some small ranges of field, but have little effect elsewhere. These results pave the way for evaporative cooling of CaF towards quantum degeneracy.

quant-ph↗

arXiv2023

Formation of ultracold molecules by merging optical tweezers

We demonstrate the formation of a single RbCs molecule during the merging of two optical tweezers, one containing a single Rb atom and the other a single Cs atom. Both atoms are initially predominantly in the motional ground states of their respective tweezers. We confirm molecule formation and establish the state of the molecule formed by measuring its binding energy. We find that the probability of molecule formation can be controlled by tuning the confinement of the traps during the merging process, in good agreement with coupled-channel calculations. We show that the conversion efficiency from atoms to molecules using this technique is comparable to magnetoassociation.

physics.atom-ph↗

arXiv2019

MOLSCAT: a program for non-reactive quantum scattering calculations on atomic and molecular collisions

MOLSCAT is a general-purpose program for quantum-mechanical calculations on nonreactive atom-atom, atom-molecule and molecule-molecule collisions. It constructs the coupled-channel equations of atomic and molecular scattering theory, and solves them by propagating the wavefunction or log-derivative matrix outwards from short range to the asymptotic region. It then applies scattering boundary conditions to extract the scattering matrix (S matrix). Built-in coupling cases include atom + rigid linear molecule, atom + vibrating diatom, atom + rigid symmetric top, atom + asymmetric or spherical top, rigid diatom + rigid diatom, rigid diatom + asymmetric top, and diffractive scattering of an atom from a crystal surface. Interaction potentials may be specified either in program input (for simple cases) or with user-supplied routines. For the built-in coupling cases, MOLSCAT can loop over partial wave (or total angular momentum) to calculate elastic and inelastic cross integral sections and spectroscopic line-shape cross sections. Post-processors are available to calculate differential cross sections, transport, relaxation and Senftleben-Beenakker cross sections, and to fit the parameters of scattering resonances. MOLSCAT also provides an interface for plug-in routines to specify coupling cases (Hamiltonians and basis sets) that are not built in; plug-in routines are supplied to handle collisions of a pair of alkali-metal atoms with hyperfine structure in an applied magnetic field. For low-energy scattering, MOLSCAT can calculate scattering lengths and effective ranges and can locate and characterize scattering resonances as a function of an external variable such as the magnetic field.

physics.chem-ph↗

arXiv2019

BOUND and FIELD: programs for calculating bound states of interacting pairs of atoms and molecules

The BOUND program calculates the bound states of a complex formed from two interacting particles using coupled-channel methods. It is particularly suitable for the bound states of atom-molecule and molecule-molecule Van der Waals complexes and for the near-threshold bound states that are important in ultracold physics. It uses a basis set for all degrees of freedom except $R$, the separation of the centres of mass of the two particles. The Schrödinger equation is expressed as a set of coupled equations in $R$. Solutions of the coupled equations are propagated outwards from the classically forbidden region at short range and inwards from the classically forbidden region at long range, and matched at a point in the central region. Built-in coupling cases include atom + rigid linear molecule, atom + vibrating diatom, atom + rigid symmetric top, atom + asymmetric or spherical top, rigid diatom + rigid diatom, and rigid diatom + asymmetric top. Both programs provide an interface for plug-in routines to specify coupling cases (Hamiltonians and basis sets) that are not built in. With appropriate plug-in routines, BOUND can take account of the effects of external electric, magnetic and electromagnetic fields, locating bound-state energies at fixed values of the fields. The related program FIELD uses the same plug-in routines and locates values of the fields where bound states exist at a specified energy. As a special case, it can locate values of the external field where bound states cross scattering thresholds and produce zero-energy Feshbach resonances. Plug-in routines are supplied to handle the bound states of a pair of alkali-metal atoms with hyperfine structure in an applied magnetic field.

physics.chem-ph↗

arXiv2017

Observation of interspecies Feshbach resonances in an ultracold $^{39}$K-$^{133}$Cs mixture and refinement of interaction potentials

We observe interspecies Feshbach resonances due to s-wave bound states in ultracold $^{39}$K-$^{133}$Cs scattering for three different spin mixtures. The resonances are observed as joint atom loss and heating of the K sample. We perform least-squares fits to obtain improved K-Cs interaction potentials that reproduce the observed resonances, and carry out coupled-channel calculations to characterize the scattering and bound-state properties for $^{39}$K-Cs, $^{40}$K-Cs and $^{41}$K-Cs. Our results open up the possibilities of tuning interactions in K-Cs atomic mixtures and of producing ultracold KCs molecules.

cond-mat.quant-gas↗

arXiv2016

Measurement of the binding energy of ultracold $^{87}$Rb$^{133}$Cs molecules using an offset-free optical frequency comb

We report the binding energy of $^{87}$Rb$^{133}$Cs molecules in their rovibrational ground state measured using an offset-free optical frequency comb based on difference frequency generation technology. We create molecules in the absolute ground state using stimulated Raman adiabatic passage (STIRAP) with a transfer efficiency of 88\%. By measuring the absolute frequencies of our STIRAP lasers, we find the energy-level difference from an initial weakly-bound Feshbach state to the rovibrational ground state with a resolution of 5 kHz over an energy-level difference of more than 114 THz; this lets us discern the hyperfine splitting of the ground state. Combined with theoretical models of the Feshbach state binding energies and ground-state hyperfine structure, we determine a zero-field binding energy of $h\times114\,268\,135\,237(5)(50)$ kHz. To our knowledge, this is the most accurate determination to date of the dissociation energy of a molecule.

physics.atom-ph↗

arXiv2014

Ultracold dense samples of dipolar RbCs molecules in the rovibrational and hyperfine ground state

We produce ultracold dense trapped samples of 87Rb133Cs molecules in their rovibrational ground state, with full nuclear hyperfine state control, by stimulated Raman adiabatic passage (STIRAP) with efficiencies of 90%. We observe the onset of hyperfine-changing collisions when the magnetic field is ramped so that the molecules are no longer in the hyperfine ground state. A strong quadratic shift of the transition frequencies as a function of applied electric field shows the strongly dipolar character of the RbCs ground-state molecule. Our results open up the prospect of realizing stable bosonic dipolar quantum gases with ultracold molecules.

cond-mat.quant-gas↗

arXiv2014

Creation of ultracold $^{87}$RbCs molecules in the rovibrational ground state

We report the creation of a sample of over 1000 ultracold $^{87}$RbCs molecules in the lowest rovibrational ground state, from an atomic mixture of $^{87}$Rb and Cs, by magnetoassociation on an interspecies Feshbach resonance followed by stimulated Raman adiabatic passage (STIRAP). We measure the binding energy of the RbCs molecule to be $h c \times 3811.576(1)$ cm$^{-1}$ and the $|v''=0, J''=0>$ to $|v''=0, J''=2>$ splitting to be $h \times 2940.09(6)$ MHz. Stark spectroscopy of the rovibrational ground state yields an electric dipole moment of 1.225(3)(8) D, where the values in parentheses are the statistical and systematic uncertainties, respectively. We demonstrate that a space-fixed dipole moment of 0.355(2)(4) D is accessible in RbCs, which is substantially higher than in previous work.

physics.atom-ph↗

arXiv2013

Production of optically trapped $^{87}$RbCs Feshbach molecules

We report the production of $^{87}$RbCs Feshbach molecules in a crossed-beam dipole trap. A mixture of $^{87}$Rb and $^{133}$Cs is cooled close to quantum degeneracy before an interspecies Feshbach resonance at 197\,G is used to associate up to $\sim5000$ molecules with a temperature of $\sim300$\,nK. The molecules are confined in the dipole trap with a lifetime of 0.21(1)\,s, long enough for future experiments exploring optical transfer to the absolute ground state. We have measured the magnetic moment of the Feshbach molecules in a magnetic bias field range between 181 and 185\,G to demonstrate the ability to control the character of the molecular state. In addition we have performed Feshbach spectroscopy in a field range from 0 to 1200\,G and located three previously unobserved resonances at high magnetic fields.

physics.atom-ph↗

arXiv2013

Generating mesoscopic Bell states via collisions of distinguishable quantum bright solitons

We investigate numerically the collisions of two distinguishable quantum matter-wave bright solitons in a one-dimensional harmonic trap. We show that such collisions can be used to generate mesoscopic Bell states which can reliably be distinguished from statistical mixtures. Calculation of the relevant s-wave scattering lengths predicts that such states could potentially be realized in quantum-degenerate mixtures of 85Rb and 133Cs. In addition to fully quantum simulations for two distinguishable two-particle solitons, we use a mean-field description supplemented by a stochastic treatment of quantum fluctuations in the soliton's center of mass: We demonstrate the validity of this approach by comparison to a mathematically rigorous effective potential treatment of the quantum many-particle problem.

cond-mat.quant-gas↗

arXiv2012

Feshbach resonances in ultracold 85Rb

We present 17 experimentally confirmed Feshbach resonances in optically trapped 85Rb. Seven of the resonances are in the ground-state channel (f,m_f) = (2,+2)+(2,+2), and nine are in the excited-state channel (2,-2)+(2,-2). We find a wide resonance at high field in each of the two channels, offering new possibilities for the formation of larger 85Rb condensates and studies of few-body physics. A detailed coupled-channels analysis is presented to characterize the resonances, and also provides an understanding of the inelastic losses observed in the excited-state channel. In addition we have confirmed the existence of one narrow resonance in a (2,+2)+(3,+3) spin mixture.

physics.atom-ph↗

arXiv2012

Feshbach spectroscopy of an ultracold mixture of $^{85}$Rb and $^{133}$Cs

We report the observation of interspecies Feshbach resonances in an optically trapped mixture of $^{85}$Rb and $^{133}$Cs. We measure 14 interspecies features in the lowest spin channels for a magnetic field range from 0 to 700 G and show that they are in good agreement with coupled-channel calculations. The interspecies background scattering length is close to zero over a large range of magnetic fields, permitting the sensitive detection of Feshbach resonances through interspecies thermalisation. Our results confirm the quality of the Rb-Cs potential curves and offer promising starting points for the production of ultracold polar molecules.

physics.atom-ph↗

arXiv2012

Towards the production of ultracold ground-state RbCs molecules: Feshbach resonances, weakly bound states, and coupled-channel model

We have studied interspecies scattering in an ultracold mixture of $^{87}$Rb and $^{133}$Cs atoms, both in their lowest-energy spin states. The three-body loss signatures of 30 incoming s- and p-wave magnetic Feshbach resonances over the range 0 to 667 G have been catalogued. Magnetic field modulation spectroscopy was used to observe molecular states bound by up to 2.5 MHz$\times h$. Magnetic moment spectroscopy along the magneto-association pathway from 197 to 182 G gives results consistent with the observed and calculated dependence of the binding energy on magnetic field strength. We have created RbCs Feshbach molecules using two of the resonances. We have set up a coupled-channel model of the interaction and have used direct least-squares fitting to refine its parameters to fit the experimental results from the Feshbach molecules, in addition to the Feshbach resonance positions and the spectroscopic results for deeply bound levels. The final model gives a good description of all the experimental results and predicts a large resonance near 790 G, which may be useful for tuning the interspecies scattering properties. Quantum numbers and vibrational wavefunctions from the model can also be used to choose optimal initial states of Feshbach molecules for their transfer to the rovibronic ground state using stimulated Raman adiabatic passage (STIRAP).

physics.atom-ph↗