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Parallel computational studies of electron–molecule collisions

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. http://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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URLURL TypeDescription
http://dx.doi.org/10.1016/S0010-4655(00)00066-7DOIArticle
http://www.sciencedirect.com/science/article/pii/S0010465500000667PublisherArticle
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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Funding AgencyGrant Number
IntelUNSPECIFIED
Sematech, Inc.UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
Record Number:CaltechAUTHORS:20151027-154130215
Persistent URL:http://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:28 Oct 2015 15:08

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