Related papers: DiPolMol-Py: A Python package for calculations for…
We present a computer program to calculate the quantised rotational and hyperfine energy levels of $^{1}\Sigma $ diatomic molecules in the presence of dc electric, dc magnetic, and off-resonant optical fields. Our program is applicable to…
Ultracold molecules with both electron spin and an electric dipole moment offer new possibilities in quantum science. We use density-functional theory to calculate hyperfine coupling constants for a selection of molecules important in this…
BiFold calculates the density-dependent (DDM3Y$n$, BDM3Y$n$, CDM3Y$n$) or independent double folded potentials between two colliding spherical nuclei. It is written in a Python package form to give the ability to use the potentials directly…
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
We introduce PyMGal, a Python package for generating optical mock observations of galaxies from hydrodynamical simulations. PyMGal reads the properties of stellar particles from these simulations and generates spectral energy distributions…
The prospects for shielding ultracold, paramagnetic, dipolar molecules from inelastic and chemical collisions are investigated. Molecules placed in their first rotationally excited states are found to exhibit effective long-range repulsion…
Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the…
Collisions of polar $^{1}\Sigma$ state molecules at ultralow energies are considered, within a model that accounts for long-range dipole-dipole interactions, plus rotation of the molecules. We predict a substantial suppression of…
We present a computer code for calculating near- and far-field electromagnetic properties of multilayered spheres. STRATIFY is one-of-a-kind open-source package which allows for the efficient calculation of electromagnetic near-field,…
The available software to study the spectroscopic characteristics of atoms, ions, and molecules runs on a server, e.g., the general-purpose atomic structure package (GRASP) and R-matrix method. A Python program has been developed to compute…
We present an efficient moment-based perturbation scheme for evaluating polarizability tensors of small molecules at a fraction of the computational cost of conventional energy-based approaches. Rather than applying explicit electric…
Molecular simulations are essential tools in computational chemistry, enabling the prediction and understanding of molecular interactions and thermodynamic properties of biomolecules. However, traditional force fields face significant…
We perform a systematic investigation of the electronic properties of the $^2\Sigma^+$ ground state of Li-alkaline-earth dimers. These molecules are proposed as possible candidates for quantum simulation of lattice-spin models. We apply…
In this study, we investigate the structure of the polar alkali-Strontium diatomic molecules as possible candidates for the realization of samples of new species of ultracold polar molecules. Using a quantum chemistry approach based on…
We propose high-spin $\Sigma$-state polar molecules assembled from ultracold atoms to probe charge-parity violating physics beyond the Standard Model. We identify YbCr as a prime candidate to search for the electric dipole moment of the…
In this work, we report results from our extensive spectroscopic study on AlF and AlCl molecules, keeping in mind potential laboratory as well as astrophysical applications. We carry out detailed electronic structure calculations in both…
We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…
Dipolar molecules in optical traps are a versatile platform for studying many-body phases of quantum matter in the presence of strong and long-range interactions. The dipolar interactions in such setups can be enabled by microwave driving…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
Measuring the Hamiltonian of dipolar coupled spin systems is usually a difficult task due to the high complexity of their spectra. Currently, molecules with unknown geometrical structure and low symmetry are extremely tedious or impossible…