TY  - JOUR
AU  - de Jong, W.A.
AU  - Bylaska, E.
AU  - Govind, N.
AU  - Janssen, C.L.
AU  - Kowalski, K.
AU  - Müller, T.
AU  - Nielsen, I.M.B.
AU  - van Damm, J.J.
AU  - Veryazov, V.
AU  - Lindh, R.
TI  - Utilizing High Performance Computing for Chemistry: Parallel Computational Chemistry
JO  - Physical Chemistry Chemical Physics
VL  - 12
SN  - 1463-9076
CY  - Cambridge
PB  - RSC Publ.
M1  - PreJuSER-9523
SP  - 6896 - 6920
PY  - 2010
N1  - 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.
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
C6  - pmid:20532308
UR  - <Go to ISI:>//WOS:000279098300001
DO  - DOI:10.1039/c002859b
UR  - https://juser.fz-juelich.de/record/9523
ER  -