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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Kowalski, Karol; Bair, Raymond; Bauman, Nicholas P; Boschen, Jeffery S; Bylaska, Eric J; Daily, Jeff; de Jong, Wibe A; Dunning, Thom; Govind, Niranjan; Harrison, Robert J; Keçeli, Murat; Keipert, Kristopher; Krishnamoorthy, Sriram; Kumar, Suraj; Mutlu, Erdal; Palmer, Bruce; Panyala, Ajay; Peng, Bo; Richard, Ryan M; Straatsma, T P; Sushko, Peter; Valeev, Edward F; Valiev, Marat; van Dam, Hubertus J J; Waldrop, Jonathan M; Williams-Young, David B; Yang, Chao; Zalewski, Marcin; Windus, Theresa L.
Afiliação
  • Kowalski K; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Bair R; Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Bauman NP; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Boschen JS; Ames Laboratory, Ames, Iowa 50011, United States.
  • Bylaska EJ; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Daily J; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • de Jong WA; Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Dunning T; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Govind N; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Harrison RJ; Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, United States.
  • Keçeli M; Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Keipert K; Argonne National Laboratory, Lemont, Illinois 60439, United States.
  • Krishnamoorthy S; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Kumar S; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Mutlu E; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Palmer B; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Panyala A; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Peng B; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Richard RM; Ames Laboratory, Ames, Iowa 50011, United States.
  • Straatsma TP; National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States.
  • Sushko P; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Valeev EF; Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States.
  • Valiev M; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • van Dam HJJ; Brookhaven National Laboratory, Upton, New York 11973, United States.
  • Waldrop JM; Ames Laboratory, Ames, Iowa 50011, United States.
  • Williams-Young DB; Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Yang C; Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.
  • Zalewski M; Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
  • Windus TL; Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States.
Chem Rev ; 121(8): 4962-4998, 2021 04 28.
Article em En | MEDLINE | ID: mdl-33788546
ABSTRACT
Since the advent of the first computers, chemists have been at the forefront of using computers to understand and solve complex chemical problems. As the hardware and software have evolved, so have the theoretical and computational chemistry methods and algorithms. Parallel computers clearly changed the common computing paradigm in the late 1970s and 80s, and the field has again seen a paradigm shift with the advent of graphical processing units. This review explores the challenges and some of the solutions in transforming software from the terascale to the petascale and now to the upcoming exascale computers. While discussing the field in general, NWChem and its redesign, NWChemEx, will be highlighted as one of the early codesign projects to take advantage of massively parallel computers and emerging software standards to enable large scientific challenges to be tackled.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2021 Tipo de documento: Article