Utilizing high performance computing for chemistry: parallel computational chemistry

Wibe A. de Jong; Eric Bylaska; Niranjan Govind; Curtis L. Janssen; Karol Kowalski; Thomas Müller; Ida M. B. Nielsen; Hubertus J. J. van Dam; Valera Veryazov; Roland Lindh

doi:10.1039/C002859B

Utilizing high performance computing for chemistry: parallel computational chemistry

Wibe A. de Jong,*^a Eric Bylaska,^a Niranjan Govind,^a Curtis L. Janssen,^c Karol Kowalski,^a Thomas Müller,^d Ida M. B. Nielsen,^c Hubertus J. J. van Dam,^a Valera Veryazov^b and Roland Lindh*^e

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* Corresponding authors

^a Pacific Northwest National Laboratory, P.O. Box 999, Richland, USA
E-mail: bert.dejong@pnl.gov

^b Lund University, P.O. Box 124, 221 00 Lund, Sweden

^c Sandia National Laboratories, P.O. Box 969, Livermore, USA

^d Jülich Supercomputing Centre, Institute of Advanced Simulation, Research Centre Jülich, D-52425 Jülich, Germany

^e Uppsala University, P.O. Box 518, SE-751 20 Uppsala, Sweden
E-mail: roland.lindh@kvac.uu.se

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.

Physical Chemistry Chemical Physics

Utilizing high performance computing for chemistry: parallel computational chemistry

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