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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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Article information


Submitted
10 Feb 2010
Accepted
04 May 2010
First published
08 Jun 2010

Phys. Chem. Chem. Phys., 2010,12, 6896-6920
Article type
Perspective

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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