From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape

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...

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Bibliographic Details

Published in:	Chemical reviews 2021-03, Vol.121 (8)
Main Authors:	Kowalski, Karol, Bair, Raymond, Bauman, Nicholas P., Boschen, Jeffery S., Bylaska, Eric J., Daily, Jeff, de Jong, Wibe A., Dunning, Thom, Govind, Niranjan, Harrison, Robert J., Keçeli, Murat, Keipert, Kristopher, Krishnamoorthy, Sriram, Kumar, Suraj, Mutlu, Erdal, Palmer, Bruce, Panyala, Ajay, Peng, Bo, Richard, Ryan M., Straatsma, T. P., Sushko, Peter, Valeev, Edward F., Valiev, Marat, van Dam, Hubertus J., Waldrop, Jonathan M., Williams-Young, David B., Yang, Chao, Zalewski, Marcin, Windus, Theresa L.
Format:	Article
Language:	English
Subjects:	Algorithms Analytical apparatus Circuits,Testing and assessment Computational chemistry computational chemistry, electronic structure methods, NWCHEM, NWChemEx, parallel computational chemistry, High Performance Computing Energy INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Interfaces Mathematical methods Software
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