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arXiv 2020年

作者： Aprà, E. Bylaska, E.J. de Jong, W.A. Govind, N. Kowalski, K. Straatsma, T.P. Valiev, M. van Dam, H.J.J. Alexeev, Y. Anchell, J. Anisimov, V. Aquino, F.W. Atta-Fynn, R. Autschbach, J. Bauman, N.P. Becca, J.C. Bernholdt, D.E. Bhaskaran-Nair, K. Bogatko, S. Borowski, P. Boschen, J. Brabec, J. Bruner, A. Cauët, E. Chen, Y. Chuev, G.N. Cramer, C.J. Daily, J. Deegan, M.J.O. Dunning, T.H. Dupuis, M. Dyall, K.G. Fann, G.I. Fischer, S.A. Fonari, A. Früchtl, H. Gagliardi, L. Garza, J. Gawande, N. Ghosh, S. Glaesemann, K. Götz, A.W. Hammond, J. Helms, V. Hermes, E.D. Hirao, K. Hirata, S. Jacquelin, M. Jensen, L. Johnson, B.G. Jónsson, H. Kendall, R.A. Klemm, M. Kobayashi, R. Konkov, V. Krishnamoorthy, S. Krishnan, M. Lin, Z. Lins, R.D. Littlefield, R.J. Logsdail, A.J. Lopata, K. Ma, W. Marenich, A.V. Martin del Campo, J. Mejia-Rodriguez, D. Moore, J.E. Mullin, J.M. Nakajima, T. Nascimento, D.R. Nichols, J.A. Nichols, P.J. Nieplocha, J. Otero-de-la-Roza, A. Palmer, B. Panyala, A. Pirojsirikul, T. Peng, B. Peverati, R. Pittner, J. Pollack, L. Richard, R.M. Sadayappan, P. Schatz, G.C. Shelton, W.A. Silverstein, D.W. Smith, D.M.A. Soares, T.A. Song, D. Swart, M. Taylor, H.L. Thomas, G.S. Tipparaju, V. Truhlar, D.G. Tsemekhman, K. van Voorhis, T. Vázquez-Mayagoitia, Á. Verma, P. Villa, O. Vishnu, A. Vogiatzis, K.D. Wang, D. Weare, J.H. Williamson, M.J. Windus, T.L. Woliński, K. Wong, A.T. Wu, Q. Yang, C. Yu, Q. Zacharias, M. Zhang, Z. Zhao, Y. Harrison, R.J. Pacific Northwest National Laboratory RichlandWA99352 United States Lawrence Berkeley National Laboratory BerkeleyCA94720 United States National Center for Computational Sciences Oak Ridge National Laboratory Oak RidgeTN37831 United States Brookhaven National Laboratory UptonNY11973 United States Argonne Leadership Computing Facility Argonne National Laboratory ArgonneIL60439 United States Intel Corporation Santa ClaraCA95054 United States QSimulate CambridgeMA02139 United States Department of Physics University of Texas at Arlington ArlingtonTX76019 United States Department of Chemistry University at Buffalo State University of New York BuffaloNY14260 United States Department of Chemistry Pennsylvania State University University ParkPA16802 United States Oak Ridge National Laboratory Oak RidgeTN37831 United States Washington University St. LouisMO63130 United States 4G Clinical WellesleyMA02481 United States Faculty of Chemistry Maria Curie-Sklodowska University in Lublin Lublin20-031 Poland Department of Chemistry Iowa State University AmesIA50011 United States J. Heyrovský Institute of Physical Chemistry Academy of Sciences of the Czech Republic Prague 818223 Czech Republic Department of Chemistry and Physics University of Tennessee at Martin MartinTN38238 United States Université libre de Bruxelles BrusselsB-1050 Belgium Facebook Menlo ParkCA94025 United States Institute of Theoretical and Experimental Biophysics Russian Academy of Science Pushchino Moscow142290 Russia Department of Chemistry Chemical Theory Center Supercomputing Institute University of Minnesota MinneapolisMN55455 United States SKAO Jodrell Bank Observatory MacclesfieldSK11 9DL United Kingdom Department of Chemistry University of Washington SeattleWA98195 United States Dirac Solutions PortlandOR97229 United States Chemistry Division U. S. Naval Research Laboratory WashingtonDC20375 United States School of Chemistry and Biochemis

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 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. Copyright © 2020, The Authors. All rights reserved.

关键词： Computational chemistry

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