Published June 9, 2000
| public
Journal Article
Parallel computational studies of electron–molecule collisions
- Creators
- Winstead, Carl
- McKoy, Vincent
Chicago
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Abstract
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.
Additional Information
© 2000 Elsevier. This paper is published as part of a thematic issue on Parallel Computing in Chemical Physics. The authors gratefully acknowledge an equipment grant from Intel Corp. and funding of this research by Sematech, Inc., and the U.S. Department of Energy, Office of Energy Research.Additional details
- Eprint ID
- 61610
- Resolver ID
- CaltechAUTHORS:20151027-154130215
- Intel
- Sematech, Inc.
- Department of Energy (DOE)
- Created
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2015-10-28Created from EPrint's datestamp field
- Updated
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2021-11-10Created from EPrint's last_modified field