Skip to main content

Research Repository

Advanced Search

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

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

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


Authors

C. Ruth Le Sueur



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 28, 2024
Journal Computer Physics Communications
Print ISSN 0010-4655
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 241
Pages 1-8
DOI https://doi.org/10.1016/j.cpc.2019.02.017
Related Public URLs https://arxiv.org/1811.09111

Files




You might also like



Downloadable Citations