From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

Karol Kowalski, Raymond Bair, Nicholas P. Bauman, Jeffery S. Boschen, Eric J. Bylaska, Jeff Daily, Wibe A. de Jong, Thom Dunning Jr., Niranjan Govind, Robert J. Harrison, Murat Keçeli, Kristopher Keipert, Sriram Krishnamoorthy, Suraj Kumar, Erdal Mutlu, Bruce Palmer, Ajay Panyala, Bo Peng, Ryan M. Richard, T. P. Straatsma, Peter Sushko, Edward F. Valeev, Marat Valiev, Hubertus J. J. van Dam, Jonathan M. Waldrop, David B. Williams-Young, Chao Yang, Marcin Zalewski, Theresa L. Windus

Chemical Reviews (2021)

Summary

Review of how computational chemistry software has evolved from terascale to petascale to exascale hardware, using NWChem and its redesign NWChemEx as the central case study in co-design for massively parallel and GPU architectures.

Keywords

NWChem NWChemEx exascale computing computational chemistry software review co-design GPUs

Cite

@article{2021_kowalski_nwchem_to_nwchemex,
  title = {From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape},
  author = {Karol Kowalski and Raymond Bair and Nicholas P. Bauman and Jeffery S. Boschen and Eric J. Bylaska and Jeff Daily and Wibe A. de Jong and Thom Dunning Jr. and Niranjan Govind and Robert J. Harrison and Murat Keçeli and Kristopher Keipert and Sriram Krishnamoorthy and Suraj Kumar and Erdal Mutlu and Bruce Palmer and Ajay Panyala and Bo Peng and Ryan M. Richard and T. P. Straatsma and Peter Sushko and Edward F. Valeev and Marat Valiev and Hubertus J. J. van Dam and Jonathan M. Waldrop and David B. Williams-Young and Chao Yang and Marcin Zalewski and Theresa L. Windus},
  journal = {Chemical Reviews (2021)},
  year = {2021},
  doi = {10.1021/acs.chemrev.0c00998}
}