NWChem: Past, present, and future
dc.contributor.author
dc.date.accessioned
2020-12-16T09:04:06Z
dc.date.available
2020-12-16T09:04:06Z
dc.date.issued
2020-05-11
dc.identifier.issn
0021-9606
dc.identifier.uri
dc.description.abstract
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
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics (AIP)
dc.relation.isformatof
Reproducció digital del document publicat a: https://doi.org/10.1063/5.0004997
dc.relation.ispartof
The Journal of Chemical Physics, 2020, vol. 152, núm. 18, p. 182102
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.subject
dc.title
NWChem: Past, present, and future
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2021-05-11
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
032242
dc.type.peerreviewed
peer-reviewed
dc.identifier.eissn
1089-7690