From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape-Reference-Cited by-同舟云学术

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Published:2021-03-31 Issue:8 Volume:121 Page:4962-4998
ISSN:0009-2665
Container-title:Chemical Reviews
language:en
Short-container-title:Chem. Rev.

Author:

Kowalski Karol¹^ORCID,Bair Raymond²^ORCID,Bauman Nicholas P.¹,Boschen Jeffery S.³,Bylaska Eric J.¹^ORCID,Daily Jeff¹,de Jong Wibe A.⁴^ORCID,Dunning Thom¹^ORCID,Govind Niranjan¹^ORCID,Harrison Robert J.⁵,Keçeli Murat²,Keipert Kristopher²,Krishnamoorthy Sriram¹,Kumar Suraj¹,Mutlu Erdal¹,Palmer Bruce¹,Panyala Ajay¹,Peng Bo¹^ORCID,Richard Ryan M.³,Straatsma T. P.⁶,Sushko Peter¹^ORCID,Valeev Edward F.⁷^ORCID,Valiev Marat¹^ORCID,van Dam Hubertus J. J.⁸,Waldrop Jonathan M.³^ORCID,Williams-Young David B.⁴^ORCID,Yang Chao⁴,Zalewski Marcin¹,Windus Theresa L.⁹^ORCID

Affiliation:

1. Pacific Northwest National Laboratory, Richland, Washington 99352, United States

2. Argonne National Laboratory, Lemont, Illinois 60439, United States

3. Ames Laboratory, Ames, Iowa 50011, United States

4. Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

5. Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794, United States

6. National Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6373, United States

7. Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061, United States

8. Brookhaven National Laboratory, Upton, New York 11973, United States

9. Department of Chemistry, Iowa State University and Ames Laboratory, Ames, Iowa 50011, United States

Funder

Office of Science

National Nuclear Security Administration

Publisher

American Chemical Society (ACS)

Subject

General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.0c00998

Reference461 articles.

1. The National Strategic Computing Initiative. https://www.nitrd.gov/nsci/, 2015 (accessed 6-August-2020).

2. Exascale Computing in the United States

3. Exascale applications: skin in the game

4. Parallel computational chemistry made easier: The development of NWChem

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