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Development of efficient implementations of many-body electronic structure methods for the Intel MIC

EMSL Project ID


We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core Architecture (Intel MIC) technology. The proposed research presents a unique opportunity to make major breakthroughs in performance enhancements of several key implementations of many-body techniques which are indispensable for a comprehensive understanding of complex chemical transformations. Modernized codes will be applicable to several BER relevant science drivers like, studies of aerosol particles, soil chemistry, biosystems, hormone-cofactor functionality in proteins, ionic liquids in cells, spectroscopies, new materials, and large-scale reaction mechanisms, and will be able to take full advantage of EMSL Intel MIC based CASCADE parallel systems.

Project Details

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Principal Investigator

Karol Kowalski
Pacific Northwest National Laboratory

Team Members

Nitin Gawande
Pacific Northwest National Laboratory

Jeffrey Hammond
Intel Corporation

Jiri Pittner
Academy of Sciences of the Czech Republic

Theresa Windus
Iowa State University

Dayle Smith
Intel Corporation

Related Publications

Brabec J, S Banik, K Kowalski, and J Pittner. 2016. "Perturbative universal state-selective correction for a state-specific multi-reference coupled cluster methods." Journal of Chemical Physics 145(16):Article No. 164106. doi:10.1063/1.4965826
Gawande N.A., K. Kowalski, B.J. Palmer, S. Krishnamoorthy, E. Apra, J.B. Manzano Franco, and V.C. Amatya, et al. 2019. "Accelerating the Global Arrays ComEx Runtime using Multiple Progress Ranks." In IEEE/ACM Workshop on Exascale MPI (ExaMPI 2019) November 17, 2019, Denver, CO, 29-38. Piscataway, New Jersey:IEEE. PNNL-SA-143812. doi:10.1109/ExaMPI49596.2019.00009