Winstead, Carl and McKoy, Vincent (2000) Parallel computational studies of electron–molecule collisions. Computer Physics Communications, 128 (1-2). pp. 386-398. ISSN 0010-4655. doi:10.1016/S0010-4655(00)00066-7. https://resolver.caltech.edu/CaltechAUTHORS:20151027-154130215
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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.
| Item Type: | Article | |||||||||
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| 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. | |||||||||
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| Issue or Number: | 1-2 | |||||||||
| DOI: | 10.1016/S0010-4655(00)00066-7 | |||||||||
| Record Number: | CaltechAUTHORS:20151027-154130215 | |||||||||
| Persistent URL: | https://resolver.caltech.edu/CaltechAUTHORS:20151027-154130215 | |||||||||
| Official Citation: | Carl Winstead, Vincent McKoy, Parallel computational studies of electron–molecule collisions, Computer Physics Communications, Volume 128, Issues 1–2, 9 June 2000, Pages 386-398, ISSN 0010-4655, http://dx.doi.org/10.1016/S0010-4655(00)00066-7. (http://www.sciencedirect.com/science/article/pii/S0010465500000667) | |||||||||
| Usage Policy: | No commercial reproduction, distribution, display or performance rights in this work are provided. | |||||||||
| ID Code: | 61610 | |||||||||
| Collection: | CaltechAUTHORS | |||||||||
| Deposited By: | George Porter | |||||||||
| Deposited On: | 28 Oct 2015 15:08 | |||||||||
| Last Modified: | 10 Nov 2021 22:51 |
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