Special Topic on High Performance Computing in Chemical Physics

Tjerk P. Straatsma; Theresa L. Windus; Takahito Nakajima

doi:10.1063/5.0185894

Special Topic on High Performance Computing in Chemical Physics

Tjerk P. Straatsma, Theresa L. Windus, Takahito Nakajima

National Center for Computational Scienc

Research output: Contribution to journal › Editorial

Abstract

Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. Combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.

Original language	English
Article number	210401
Journal	Journal of Chemical Physics
Volume	159
Issue number	21
DOIs	https://doi.org/10.1063/5.0185894
State	Published - Dec 7 2023

Funding

We thank all of the authors for the many wonderful contributions to this special issue. In addition, we thank the editorial staff who put in so much time to ensure the quality of this issue. T.L.W. and T.P.S. are supported by the Exascale Computing Project (Grant No. 17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. Part of the work (T.L.W.) was performed at Ames National Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. Part of this work (T.P.S.) used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. T.N. was supported by the Supercomputer Fugaku Project “System Enhancement and Exploration Category and System Maintenance and User Support Category” and “Program for Promoting Research on the Supercomputer Fugaku” (Realization of Innovative Light Energy Conversion Materials utilizing the Supercomputer Fugaku, Grant No. JPMXP1020210317), MEXT, Japan. This manuscript has been authored in part by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). We thank all of the authors for the many wonderful contributions to this special issue. In addition, we thank the editorial staff who put in so much time to ensure the quality of this issue. T.L.W. and T.P.S. are supported by the Exascale Computing Project (Grant No. 17-SC-20-SC), a collaborative effort of the U.S. Department of Energy Office of Science and the National Nuclear Security Administration. Part of the work (T.L.W.) was performed at Ames National Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. Part of this work (T.P.S.) used resources of the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. T.N. was supported by the Supercomputer Fugaku Project “System Enhancement and Exploration Category and System Maintenance and User Support Category” and “Program for Promoting Research on the Supercomputer Fugaku” (Realization of Innovative Light Energy Conversion Materials utilizing the Supercomputer Fugaku, Grant No. JPMXP1020210317), MEXT, Japan. This manuscript has been authored in part by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan).

Funders	Funder number
Ames National Laboratory
DOE Public Access Plan
U.S. Government
U.S. Department of Energy
Office of Science	DE-AC05-00OR22725, JPMXP1020210317
National Nuclear Security Administration
Iowa State University	DE-AC02-07CH11358
Ministry of Education, Culture, Sports, Science and Technology

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abstract = "Computational modeling and simulation have become indispensable scientific tools in virtually all areas of chemical, biomolecular, and materials systems research. Computation can provide unique and detailed atomic level information that is difficult or impossible to obtain through analytical theories and experimental investigations. In addition, recent advances in micro-electronics have resulted in computer architectures with unprecedented computational capabilities, from the largest supercomputers to common desktop computers. Combined with the development of new computational domain science methodologies and novel programming models and techniques, this has resulted in modeling and simulation resources capable of providing results at or better than experimental chemical accuracy and for systems in increasingly realistic chemical environments.",

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Special Topic on High Performance Computing in Chemical Physics

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