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

Hutson, Jeremy M.; Le Sueur, C. Ruth

Abstract

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.

Citation

Hutson, J. M., & Le Sueur, C. R. (2019). BOUND and FIELD: Programs for calculating bound states of interacting pairs of atoms and molecules. Computer Physics Communications, 241, 1-8. https://doi.org/10.1016/j.cpc.2019.02.017

• Journal Article Type: Article
• Acceptance Date: Mar 1, 2019
• Online Publication Date: Mar 7, 2019
• Publication Date: Aug 31, 2019
• Deposit Date: Apr 22, 2019
• Publicly Available Date: Mar 7, 2020
• Journal: Computer Physics Communications
• Print ISSN: 0010-4655
• Electronic ISSN: 1879-2944
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 241
• Pages: 1-8
• DOI: https://doi.org/10.1016/j.cpc.2019.02.017
• Public URL: https://durham-repository.worktribe.com/output/1332606
• Related Public URLs: https://arxiv.org/1811.09111