From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape
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...
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Published in | Chemical reviews Vol. 121; no. 8; pp. 4962 - 4998 |
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Main Authors | , , , , , , , , , , , , , , , , , , , , , , , , , , , , |
Format | Journal Article |
Language | English |
Published |
United States
American Chemical Society
28.04.2021
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Subjects | |
Online Access | Get full text |
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Summary: | 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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Bibliography: | ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 AC02-05CH11231; DE-AC02-07CH11358 IS-J 10,470 USDOE National Nuclear Security Administration (NNSA) |
ISSN: | 0009-2665 1520-6890 |
DOI: | 10.1021/acs.chemrev.0c00998 |