Parallel computational studies of electron-molecule collisions

Molecular electronic structure calculations involving unbound or scattering states occupy a small but important territory adjacent to the broader fiel d of computational chemistry. Besides providing fundamental scientific insi ghts, such calculations can provide essential data for technological applic ations. provided that reliable calculations can be carried our for the rela tively large molecules of interest. In this article, we describe one approa ch to the electron-molecule collision problem and discuss how that approach has been adapted ro parallel computers - from monolithic supercomputers to workstation clusters - in order to achieve the levels of performance neces sary to address collisions with larger polyatomic targets. (C) 2000 Elsevie r Science B.V. All rights reserved.