Parallel computational studies of electron–molecule collisions Original Research Article

Molecular electronic structure calculations involving unbound or scattering states occupy a small but important territory adjacent to the broader field of computational chemistry. Besides providing fundamental scientific insights, such calculations can provide essential data for technological applications, provided that reliable calculations can be carried out for the relatively large molecules of interest. In this article, we describe one approach to the electron–molecule collision problem and discuss how that approach has been adapted to parallel computers – from monolithic supercomputers to workstation clusters – in order to achieve the levels of performance necessary to address collisions with larger polyatomic targets.