Reference Work Entry

Encyclopedia of Parallel Computing

pp 1345-1353

NWChem

  • N. GovindAffiliated withEnvironmental Science Laboratory, Pacific Northwest National Laboratory
  • , Eric J. BylaskaAffiliated withEnvironmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory
  • , Wibe A. de JongAffiliated withEnvironmental Science Laboratory, Pacific Northwest National Laboratory
  • , K. KowalskiAffiliated withFundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory
  • , Tjerk P. StraatsmaAffiliated withEnvironmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory
  • , Marat ValievAffiliated withEnvironmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory
  • , H. van J. J. DamAffiliated withEnvironmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory

Synonyms

Computational chemistry; Quantum chemistry

Definition

NWChem (Northwest Computational Chemistry Package) is DOE’s premier massively parallel computational chemistry package. It is an open-source high-performance platform with extensive capabilities for large-scale quantum and classical atomistic simulations that can be applied to a broad range of application areas.

Discussion

Computational atomistic modeling has emerged as a powerful approach for fundamental studies in chemistry, materials science, geosciences, and biology. It has the ability to provide detailed insights into complex phenomena and, over the years, has grown into a powerful tool not only to validate experiments, but also to predict new phenomena. In order to harness computational modeling to the fullest, superior computational tools are required that not only offer a broad spectrum of capabilities, but that are also capable of taking advantage of modern massively parallel computer archite ...

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