| Literature DB >> 32414274 |
E Aprà1, E J Bylaska1, W A de Jong2, N Govind1, K Kowalski1, T P Straatsma3, M Valiev1, H J J van Dam4, Y Alexeev5, J Anchell6, V Anisimov5, F W Aquino7, R Atta-Fynn8, J Autschbach9, N P Bauman1, J C Becca10, D E Bernholdt11, K Bhaskaran-Nair12, S Bogatko13, P Borowski14, J Boschen15, J Brabec16, A Bruner17, E Cauët18, Y Chen19, G N Chuev20, C J Cramer21, J Daily1, M J O Deegan22, T H Dunning23, M Dupuis9, K G Dyall24, G I Fann11, S A Fischer25, A Fonari26, H Früchtl27, L Gagliardi21, J Garza28, N Gawande1, S Ghosh29, K Glaesemann1, A W Götz30, J Hammond6, V Helms31, E D Hermes32, K Hirao33, S Hirata34, M Jacquelin2, L Jensen10, B G Johnson35, H Jónsson36, R A Kendall11, M Klemm6, R Kobayashi37, V Konkov38, S Krishnamoorthy1, M Krishnan19, Z Lin39, R D Lins40, R J Littlefield41, A J Logsdail42, K Lopata43, W Ma44, A V Marenich21, J Martin Del Campo45, D Mejia-Rodriguez46, J E Moore6, J M Mullin47, T Nakajima48, D R Nascimento1, J A Nichols11, P J Nichols49, J Nieplocha1, A Otero-de-la-Roza50, B Palmer1, A Panyala1, T Pirojsirikul51, B Peng1, R Peverati38, J Pittner52, L Pollack53, R M Richard54, P Sadayappan55, G C Schatz56, W A Shelton57, D W Silverstein58, D M A Smith6, T A Soares59, D Song1, M Swart60, H L Taylor61, G S Thomas1, V Tipparaju62, D G Truhlar21, K Tsemekhman63, T Van Voorhis64, Á Vázquez-Mayagoitia5, P Verma65, O Villa66, A Vishnu1, K D Vogiatzis67, D Wang68, J H Weare69, M J Williamson70, T L Windus71, K Woliński14, A T Wong72, Q Wu4, C Yang2, Q Yu73, M Zacharias74, Z Zhang75, Y Zhao76, R J Harrison77.
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-principle-driven methodologies to model complex chemical and materials processes. Over the past 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.Year: 2020 PMID： 32414274 DOI： 10.1063/5.0004997
Source DB: PubMed Journal: J Chem Phys ISSN： 0021-9606 Impact factor: 3.488