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000009523 084__ $$2WoS$$aChemistry, Physical
000009523 084__ $$2WoS$$aPhysics, Atomic, Molecular & Chemical
000009523 1001_ $$0P:(DE-HGF)0$$ade Jong, W.A.$$b0
000009523 245__ $$aUtilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
000009523 260__ $$aCambridge$$bRSC Publ.$$c2010
000009523 300__ $$a6896 - 6920
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000009523 440_0 $$04916$$aPhysical Chemistry Chemical Physics$$v12$$x1463-9076$$y26
000009523 500__ $$aThis 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.
000009523 520__ $$aParallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software development will also be discussed.
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000009523 7001_ $$0P:(DE-HGF)0$$avan Damm, J.J.$$b7
000009523 7001_ $$0P:(DE-HGF)0$$aVeryazov, V.$$b8
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