TY - JOUR
T1 - From NWChem to NWChemEx
T2 - Evolving with the Computational Chemistry Landscape
AU - Kowalski, Karol
AU - Bair, Raymond
AU - Bauman, Nicholas P.
AU - Boschen, Jeffery S.
AU - Bylaska, Eric J.
AU - Daily, Jeff
AU - De Jong, Wibe A.
AU - Dunning, Thom
AU - Govind, Niranjan
AU - Harrison, Robert J.
AU - Keçeli, Murat
AU - Keipert, Kristopher
AU - Krishnamoorthy, Sriram
AU - Kumar, Suraj
AU - Mutlu, Erdal
AU - Palmer, Bruce
AU - Panyala, Ajay
AU - Peng, Bo
AU - Richard, Ryan M.
AU - Straatsma, T. P.
AU - Sushko, Peter
AU - Valeev, Edward F.
AU - Valiev, Marat
AU - Van Dam, Hubertus J.J.
AU - Waldrop, Jonathan M.
AU - Williams-Young, David B.
AU - Yang, Chao
AU - Zalewski, Marcin
AU - Windus, Theresa L.
N1 - Publisher Copyright:
© 2021 American Chemical Society. All rights reserved.
PY - 2021/4/28
Y1 - 2021/4/28
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85104918826
U2 - 10.1021/acs.chemrev.0c00998
DO - 10.1021/acs.chemrev.0c00998
M3 - Review article
C2 - 33788546
AN - SCOPUS:85104918826
SN - 0009-2665
VL - 121
SP - 4962
EP - 4998
JO - Chemical Reviews
JF - Chemical Reviews
IS - 8
ER -