NWChem: Past, present, and future

Aprà, E.; J. Bylaska, E.; A. de Jong, W.; Govind, N.; Kowalski, K.; P. Straatsma, T.; Valiev, M.; J. J. van Dam, H.; Alexeev, Y.; Anchell, J.; Anisimov, V.; W. Aquino, F.; Atta-Fynn, R.; Autschbach, J.; P. Bauman, N.; C. Becca, J.; E. Bernholdt, D.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Bruner, A.; Cauët, E.; Chen, Y.; N. Chuev, G.; J. Cramer, C.; Daily, J.; J. O. Deegan, M.; H. Dunning, T.; Dupuis, M.; G. Dyall, K.; I. Fann, G.; A. Fischer, S.; Fonari, A.; Früchtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; W. Götz, A.; Hammond, J.; Helms, V.; D. Hermes, E.; Hirao, K.; Hirata, S.; Jacquelin, M.; Jensen, L.; G. Johnson, B.; Jónsson, H.; A. Kendall, R.; Klemm, M.; Kobayashi, R.; Konkov, V.; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; D. Lins, R.; J. Littlefield, R.; J. Logsdail, A.; Lopata, K.; Ma, W.; V. Marenich, A.; Martin del Campo, J.; Mejia-Rodriguez, D.; E. Moore, J.; M. Mullin, J.; Nakajima, T.; R. Nascimento, D.; A. Nichols, J.; J. Nichols, P.; Nieplocha, J.; Otero-de-la-Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; M. Richard, R.; Sadayappan, P.; C. Schatz, G.; A. Shelton, W.; W. Silverstein, D.; M. A. Smith, D.; A. Soares, T.; Song, D.; Swart, M.; L. Taylor, H.; S. Thomas, G.; Tipparaju, V.; G. Truhlar, D.; Tsemekhman, K.; Van Voorhis, T.; Vázquez-Mayagoitia, Á.; Verma, P.; Villa, O.; Vishnu, A.; D. Vogiatzis, K.; Wang, D.; H. Weare, J.; J. Williamson, M.; L. Windus, T.; Woliński, K.; T. Wong, A.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; J. Harrison, R.

doi:10.1063/5.0004997

Public

NWChem: Past, present, and future

Published in The Journal of Chemical Physics • May 11, 2020

Authors:

E. Aprà

E. J. Bylaska

W. A. de Jong

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...

Subject

Computer science

Computational model

Electronic structure

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