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NWChem: Past, present, and future
Name
eScholarship UC item 9fv1n75b.pdf
Description
Accepted version
Size
3.69 MB
Format
Adobe PDF
Checksum (MD5)
5c3faf1929f4d051bfcef239b95a7f26
Date Issued
2020
Journal
The Journal of Chemical Physics
Publisher
AIP Publishing
Citation
2020. "NWChem: Past, present, and future." The Journal of Chemical Physics, 152 (18).
Version
Author's final manuscript
Abstract
© 2020 U.S. Government. Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.
Terms of Use
Creative Commons Attribution-Noncommercial-Share Alike
Persistent DSpace Link
DOI of Published Version
10.1063/5.0004997
