Journal Article

PreJuSER-9523

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry

de Jong, W. A. ; Bylaska, E. ; Govind, N. ; Janssen, C. L. ; Kowalski, K. ; Müller, T.FZJ* ; Nielsen, I. M. B. ; van Damm, J. J. ; Veryazov, V. ; Lindh, R.

2010
RSC Publ. Cambridge

This record in other databases:    

Please use a persistent id in citations: doi:10.1039/c002859b

Abstract: Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software development will also be discussed.

Keyword(s): J

Note: This work was done in part using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, operated for the U.S. Department of Energy by Battelle under contract DE-AC05-76RL01830. Part of the funding for this work was provided by the Department of Energy Office of Basic Energy Science. VV and RL thank the Swedish Research Council directly and through the Linnaeus Center of Excellence on Organizing Molecular Matter at Lund University, Sweden, for financial support. CJ and IN acknowledge support from Sandia National Laboratories, a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94-AL85000. KK and EJB acknowledge support from the Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. EJB acknowledges support from DOE ASCR petascale tools program and he would like to thank Scott Baden for his help in developing parallel algorithms. TM acknowledges support by the John-von-Neumann Institute for Computing at the Research Centre Julich.

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Contributing Institute(s):

1. Jülich Supercomputing Centre (JSC)

Research Program(s):

1. Scientific Computing (FUEK411) (FUEK411)
2. 411 - Computational Science and Mathematical Methods (POF2-411) (POF2-411)

Appears in the scientific report 2010

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Database coverage:
; JCR ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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