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dc.contributor.authorAprà, E.
dc.contributor.authorBylaska, E. J.
dc.contributor.authorde Jong, W. A.
dc.contributor.authorGovind, N.
dc.contributor.authorKowalski, K.
dc.contributor.authorStraatsma, T. P.
dc.contributor.authorValiev, M.
dc.contributor.authorvan Dam, H. J. J.
dc.contributor.authorAlexeev, Y.
dc.contributor.authorAnchell, J.
dc.contributor.authorAnisimov, V.
dc.contributor.authorAquino, F. W.
dc.contributor.authorAtta-Fynn, R.
dc.contributor.authorAutschbach, J.
dc.contributor.authorBauman, N. P.
dc.contributor.authorBecca, J. C.
dc.contributor.authorBernholdt, D. E.
dc.contributor.authorBhaskaran-Nair, K.
dc.contributor.authorBogatko, S.
dc.contributor.authorBorowski, P.
dc.contributor.authorBoschen, J.
dc.contributor.authorBrabec, J.
dc.contributor.authorBruner, A.
dc.contributor.authorCauët, E.
dc.contributor.authorChen, Y.
dc.contributor.authorChuev, G. N.
dc.contributor.authorCramer, C. J.
dc.contributor.authorDaily, J.
dc.contributor.authorDeegan, M. J. O.
dc.contributor.authorDunning, T. H.
dc.contributor.authorDupuis, M.
dc.contributor.authorDyall, K. G.
dc.contributor.authorFann, G. I.
dc.contributor.authorFischer, S. A.
dc.contributor.authorFonari, A.
dc.contributor.authorFrüchtl, H.
dc.contributor.authorGagliardi, L.
dc.contributor.authorGarza, J.
dc.contributor.authorGawande, N.
dc.contributor.authorGhosh, S.
dc.contributor.authorGlaesemann, K.
dc.contributor.authorGötz, A. W.
dc.contributor.authorHammond, J.
dc.contributor.authorHelms, V.
dc.contributor.authorHermes, E. D.
dc.contributor.authorHirao, K.
dc.contributor.authorHirata, S.
dc.contributor.authorJacquelin, M.
dc.contributor.authorJensen, L.
dc.contributor.authorJohnson, B. G.
dc.contributor.authorJónsson, H.
dc.contributor.authorKendall, R. A.
dc.contributor.authorKlemm, M.
dc.contributor.authorKobayashi, R.
dc.contributor.authorKonkov, V.
dc.contributor.authorKrishnamoorthy, S.
dc.contributor.authorKrishnan, M.
dc.contributor.authorLin, Z.
dc.contributor.authorLins, R. D.
dc.contributor.authorLittlefield, R. J.
dc.contributor.authorLogsdail, A. J.
dc.contributor.authorLopata, K.
dc.contributor.authorMa, W.
dc.contributor.authorMarenich, A. V.
dc.contributor.authorMartin del Campo, J.
dc.contributor.authorMejia-Rodriguez, D.
dc.contributor.authorMoore, J. E.
dc.contributor.authorMullin, J. M.
dc.contributor.authorNakajima, T.
dc.contributor.authorNascimento, D. R.
dc.contributor.authorNichols, J. A.
dc.contributor.authorNichols, P. J.
dc.contributor.authorNieplocha, J.
dc.contributor.authorOtero-de-la-Roza, A.
dc.contributor.authorPalmer, B.
dc.contributor.authorPanyala, A.
dc.contributor.authorPirojsirikul, T.
dc.contributor.authorPeng, B.
dc.contributor.authorPeverati, R.
dc.contributor.authorPittner, J.
dc.contributor.authorPollack, L.
dc.contributor.authorRichard, R. M.
dc.contributor.authorSadayappan, P.
dc.contributor.authorSchatz, G. C.
dc.contributor.authorShelton, W. A.
dc.contributor.authorSilverstein, D. W.
dc.contributor.authorSmith, D. M. A.
dc.contributor.authorSoares, T. A.
dc.contributor.authorSong, D.
dc.contributor.authorSwart, M.
dc.contributor.authorTaylor, H. L.
dc.contributor.authorThomas, G. S.
dc.contributor.authorTipparaju, V.
dc.contributor.authorTruhlar, D. G.
dc.contributor.authorTsemekhman, K.
dc.contributor.authorVan Voorhis, T.
dc.contributor.authorVázquez-Mayagoitia, Á.
dc.contributor.authorVerma, P.
dc.contributor.authorVilla, O.
dc.contributor.authorVishnu, A.
dc.contributor.authorVogiatzis, K. D.
dc.contributor.authorWang, D.
dc.contributor.authorWeare, J. H.
dc.contributor.authorWilliamson, M. J.
dc.contributor.authorWindus, T. L.
dc.contributor.authorWoliński, K.
dc.contributor.authorWong, A. T.
dc.contributor.authorWu, Q.
dc.contributor.authorYang, C.
dc.contributor.authorYu, Q.
dc.contributor.authorZacharias, M.
dc.contributor.authorZhang, Z.
dc.contributor.authorZhao, Y.
dc.contributor.authorHarrison, R. J.
dc.date.accessioned2021-05-10T23:51:06Z
dc.date.available2021-05-10T23:51:06Z
dc.date.issued2020-05-11
dc.identifier.citationAprà , 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 2020 , ' NWChem : past, present, and future ' , Journal of Chemical Physics , vol. 152 , no. 18 , 184102 . https://doi.org/10.1063/5.0004997en
dc.identifier.issn0021-9606
dc.identifier.otherPURE: 268276008
dc.identifier.otherPURE UUID: 4abfe4c5-f078-47e2-abdc-7b2eea7a45d9
dc.identifier.otherRIS: urn:D1B84C8551B41C3E6ACEEC5B0F6769FE
dc.identifier.otherScopus: 85084785862
dc.identifier.otherORCID: /0000-0001-6647-4266/work/75248553
dc.identifier.otherWOS: 000533417100002
dc.identifier.urihttp://hdl.handle.net/10023/23151
dc.description.abstractSpecialized 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.
dc.language.isoeng
dc.relation.ispartofJournal of Chemical Physicsen
dc.rightsCopyright © 2020 The Author(s). Published under license by AIP Publishing. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the final published version of the work, which was originally published at https://doi.org/10.1063/5.0004997en
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.titleNWChem : past, present, and futureen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1063/5.0004997
dc.description.statusPeer revieweden
dc.date.embargoedUntil2021-05-11


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