NWChem: Past, Present, and Future
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-principledriven methodologies to model complex chemical and materials processes. Over the last 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.
Cite
@article{arxiv.2004.12023,
title = {NWChem: Past, Present, and Future},
author = {E. Aprà and E. J. Bylaska and W. A. de Jong and N. Govind and K. Kowalski and T. P. Straatsma and M. Valiev and H. J. J. van Dam and Y. Alexeev and J. Anchell and V. Anisimov and F. W. Aquino and R. Atta-Fynn and J. Autschbach and N. P. Bauman and J. C. Becca and D. E. Bernholdt and K. Bhaskaran-Nair and S. Bogatko and P. Borowski and J. Boschen and J. Brabec and A. Bruner and E. Cauët and Y. Chen and G. N. Chuev and C. J. Cramer and J. Daily and M. J. O. Deegan and T. H. Dunning and M. Dupuis and K. G. Dyall and G. I. Fann and S. A. Fischer and A. Fonari and H. Früuchtl and L. Gagliardi and J. Garza and N. Gawande and S. Ghosh and K. Glaesemann and A. W. Götz and J. Hammond and V. Helms and E. D. Hermes and K. Hirao and S. Hirata and M. Jacquelin and L. Jensen and B. G. Johnson and H. Jónsson and R. A. Kendall and M. Klemm and R. Kobayashi and V. Konkov and S. Krishnamoorthy and M. Krishnan and Z. Lin and R. D. Lins and R. J. Littlefield and A. J. Logsdail and K. Lopata and W. Ma and A. V. Marenich and J. Martin del Campo and D. Mejia-Rodriguez and J. E. Moore and J. M. Mullin and T. Nakajima and D. R. Nascimento and J. A. Nichols and P. J. Nichols and J. Nieplocha and A. Otero de la Roza and B. Palmer and A. Panyala and T. Pirojsirikul and B. Peng and R. Peverati and J. Pittner and L. Pollack and R. M. Richard and P. Sadayappan and G. C. Schatz and W. A. Shelton and D. W. Silverstein and D. M. A. Smith and T. A. Soares and D. Song and M. Swart and H. L. Taylor and G. S. Thomas and V. Tipparaju and D. G. Truhlar and K. Tsemekhman and T. Van Voorhis and Á. Vázquez-Mayagoitia and P. Verma and O. Villa and A. Vishnu and K. D. Vogiatzis and D. Wang and J. H. Weare and M. J. Williamson and T. L. Windus and K. Woliński and A. T. Wong and Q. Wu and C. Yang and Q. Yu and M. Zacharias and Z. Zhang and Y. Zhao and R. J. Harrison},
journal= {arXiv preprint arXiv:2004.12023},
year = {2020}
}
Comments
This article appeared in volume 152, issue 18, page 184102 of the Journal of Chemical Physics. It can be found at https://doi.org/10.1063/5.0004997