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Magneto-optical trapping (MOT) is a key technique on the route towards ultracold molecular ensembles. However, the realization and optimization of magneto-optical traps with their wide parameter space is particularly difficult. Here, we present a very general method for the optimization of molecular magneto-optical trap operation by means of Bayesian optimization. As an example for a possible application, we consider the optimization of a calcium fluoride MOT for maximum capture velocity. We find that both the X2Σ+ to A2Π1/2 and the X2Σ+ to B2Σ+ transition to allow for capture velocities with 24 m s−1 and 23 m s−1 respectively at a total laser power of 200 mW. In our simulation, the optimized capture velocity depends logarithmically on the beam power within the simulated power range of 25 to 400 mW. Applied to heavy molecules such as BaH, BaF, YbF and YbOH with their low capture velocity MOTs it might offer a route to far more robust MOT. [ABSTRACT FROM AUTHOR]

BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the eEDM using the BaF molecule (The NL-eEDM collaboration, 2018 Eur. Phys. J. D 72 : 197). To analyze the results of such an experiment, one would require the accurate value of the molecular -odd interaction parameters that cannot be measured from any experiment. In this work, we report the precise value of the -odd interaction parameters of the BaF molecule obtained from the four-component relativistic coupled-cluster calculations. We also calculate the hyperfine structure (HFS) constants of the same molecule to assess the reliability of the reported molecular parameters. The calculated HFS constants show good agreement with the available experimental values. Further, the systematic effects of electron-correlation along with the roles of inner-core electrons and the virtual energy functions in the calculation of the studied properties of BaF are investigated. [ABSTRACT FROM AUTHOR]