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Issue 26, 2010
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Utilizing high performance computing for chemistry: parallel computational chemistry

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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.

Graphical abstract: Utilizing high performance computing for chemistry: parallel computational chemistry

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Publication details

The article was received on 10 Feb 2010, accepted on 04 May 2010 and first published on 08 Jun 2010


Article type: Perspective
DOI: 10.1039/C002859B
Citation: Phys. Chem. Chem. Phys., 2010,12, 6896-6920
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    Utilizing high performance computing for chemistry: parallel computational chemistry

    W. A. de Jong, E. Bylaska, N. Govind, C. L. Janssen, K. Kowalski, T. Müller, I. M. B. Nielsen, H. J. J. van Dam, V. Veryazov and R. Lindh, Phys. Chem. Chem. Phys., 2010, 12, 6896
    DOI: 10.1039/C002859B

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