Skip to main content
Open Access Publications from the University of California

Grid-based methods for diatomic quantum scattering problems: a finite-element, discrete variable representation in prolate spheroidal coordinates

  • Author(s): McCurdy, C.W.
  • et al.

We show how to combine finite elements and the discrete variable representation in prolate spheroidal coordinates to develop a grid-based approach for quantum mechanical studies involving diatomic molecular targets. Prolate spheroidal coordinates are a natural choice for diatomic systems and have been used previously in a variety of bound-state applications. The use of exterior complex scaling in the present implementation allows for a transparently simple way of enforcing Coulomb boundary conditions and therefore straightforward application to electronic continuum problems. Illustrative examples involving the bound and continuum states of H2+, as well as the calculation of photoionization cross sections, show that the speed and accuracy of the present approach offer distinct advantages over methods based on single-center expansions.

Main Content
For improved accessibility of PDF content, download the file to your device.
Current View