NWChem: Past, present, and future

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

doi:10.1063/5.0004997

NWChem: Past, present, and future

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

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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.

Original language	English
Article number	184102
Number of pages	26
Journal	Journal of Chemical Physics
Volume	152
Issue number	18
Early online date	11 May 2020
DOIs	https://doi.org/10.1063/5.0004997
Publication status	Published - 14 May 2020

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10.1063/5.0004997

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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., ... Harrison, R. J. (2020). NWChem: Past, present, and future. Journal of Chemical Physics, 152(18), Article 184102. https://doi.org/10.1063/5.0004997

@article{b5d4c4880dfc4d51ae0acc46268280cc,

title = "NWChem: Past, present, and future",

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.",

author = "E. Apr{\`a} and Bylaska, {E. J.} and {De Jong}, {W. A.} and N. Govind and K. Kowalski and Straatsma, {T. P.} and M. Valiev and {Van Dam}, {H. J.J.} and Y. Alexeev and J. Anchell and V. Anisimov and Aquino, {F. W.} and R. Atta-Fynn and J. Autschbach and Bauman, {N. P.} and Becca, {J. C.} and Bernholdt, {D. E.} and K. Bhaskaran-Nair and S. Bogatko and P. Borowski and J. Boschen and J. Brabec and A. Bruner and E. Cau{\"e}t and Y. Chen and Chuev, {G. N.} and Cramer, {C. J.} and J. Daily and Deegan, {M. J.O.} and Dunning, {T. H.} and M. Dupuis and Dyall, {K. G.} and Fann, {G. I.} and Fischer, {S. A.} and A. Fonari and H. Fr{\"u}chtl and L. Gagliardi and J. Garza and N. Gawande and S. Ghosh and K. Glaesemann and G{\"o}tz, {A. W.} and J. Hammond and V. Helms and Hermes, {E. D.} and K. Hirao and S. Hirata and M. Jacquelin and L. Jensen and Johnson, {B. G.} and H. J{\'o}nsson and Kendall, {R. A.} and M. Klemm and R. Kobayashi and V. Konkov and S. Krishnamoorthy and M. Krishnan and Z. Lin and Lins, {R. D.} and Littlefield, {R. J.} and Logsdail, {A. J.} and K. Lopata and W. Ma and Marenich, {A. V.} and {Martin Del Campo}, J. and D. Mejia-Rodriguez and Moore, {J. E.} and Mullin, {J. M.} and T. Nakajima and Nascimento, {D. R.} and Nichols, {J. A.} and Nichols, {P. J.} and J. Nieplocha and A. Otero-De-La-Roza and B. Palmer and A. Panyala and T. Pirojsirikul and B. Peng and R. Peverati and J. Pittner and L. Pollack and Richard, {R. M.} and P. Sadayappan and Schatz, {G. C.} and Shelton, {W. A.} and Silverstein, {D. W.} and Smith, {D. M.A.} and Soares, {T. A.} and D. Song and M. Swart and Taylor, {H. L.} and Thomas, {G. S.} and V. Tipparaju and Truhlar, {D. G.} and K. Tsemekhman and {Van Voorhis}, T. and A. V{\'a}zquez-Mayagoitia and P. Verma and O. Villa and A. Vishnu and Vogiatzis, {K. D.} and D. Wang and Weare, {J. H.} and Williamson, {M. J.} and Windus, {T. L.} and K. Woli{\'n}ski and Wong, {A. T.} and Q. Wu and C. Yang and Q. Yu and M. Zacharias and Z. Zhang and Y. Zhao and Harrison, {R. J.}",

note = "Publisher Copyright: {\textcopyright} 2020 U.S. Government.",

year = "2020",

month = may,

day = "14",

doi = "10.1063/5.0004997",

language = "English",

volume = "152",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "18",

}

Aprà, E, Bylaska, EJ, De Jong, WA, Govind, N, Kowalski, K, Straatsma, TP, Valiev, M, Van Dam, HJJ, Alexeev, Y, Anchell, J, Anisimov, V, Aquino, FW, Atta-Fynn, R, Autschbach, J, Bauman, NP, Becca, JC, Bernholdt, DE, Bhaskaran-Nair, K, Bogatko, S, Borowski, P, Boschen, J, Brabec, J, Bruner, A, Cauët, E, Chen, Y, Chuev, GN, Cramer, CJ, Daily, J, Deegan, MJO, Dunning, TH, Dupuis, M, Dyall, KG, Fann, GI, Fischer, SA, Fonari, A, Früchtl, H, Gagliardi, L, Garza, J, Gawande, N, Ghosh, S, Glaesemann, K, Götz, AW, Hammond, J, Helms, V, Hermes, ED, Hirao, K, Hirata, S, Jacquelin, M, Jensen, L, Johnson, BG, Jónsson, H, Kendall, RA, Klemm, M, Kobayashi, R, Konkov, V, Krishnamoorthy, S, Krishnan, M, Lin, Z, Lins, RD, Littlefield, RJ, Logsdail, AJ, Lopata, K, Ma, W, Marenich, AV, Martin Del Campo, J, Mejia-Rodriguez, D, Moore, JE, Mullin, JM, Nakajima, T, Nascimento, DR, Nichols, JA, Nichols, PJ, Nieplocha, J, Otero-De-La-Roza, A, Palmer, B, Panyala, A, Pirojsirikul, T, Peng, B, Peverati, R, Pittner, J, Pollack, L, Richard, RM, Sadayappan, P, Schatz, GC, Shelton, WA, Silverstein, DW, Smith, DMA, Soares, TA, Song, D, Swart, M, Taylor, HL, Thomas, GS, Tipparaju, V, Truhlar, DG, Tsemekhman, K, Van Voorhis, T, Vázquez-Mayagoitia, A, Verma, P, Villa, O, Vishnu, A, Vogiatzis, KD, Wang, D, Weare, JH, Williamson, MJ, Windus, TL, Woliński, K, Wong, AT, Wu, Q, Yang, C, Yu, Q, Zacharias, M, Zhang, Z, Zhao, Y & Harrison, RJ 2020, 'NWChem: Past, present, and future', Journal of Chemical Physics, vol. 152, no. 18, 184102. https://doi.org/10.1063/5.0004997

TY - JOUR

T1 - NWChem: Past, present, and future

AU - Aprà, E.

AU - Bylaska, E. J.

AU - De Jong, W. A.

AU - Govind, N.

AU - Kowalski, K.

AU - Straatsma, T. P.

AU - Valiev, M.

AU - Van Dam, H. J.J.

AU - Alexeev, Y.

AU - Anchell, J.

AU - Anisimov, V.

AU - Aquino, F. W.

AU - Atta-Fynn, R.

AU - Autschbach, J.

AU - Bauman, N. P.

AU - Becca, J. C.

AU - Bernholdt, D. E.

AU - Bhaskaran-Nair, K.

AU - Bogatko, S.

AU - Borowski, P.

AU - Boschen, J.

AU - Brabec, J.

AU - Bruner, A.

AU - Cauët, E.

AU - Chen, Y.

AU - Chuev, G. N.

AU - Cramer, C. J.

AU - Daily, J.

AU - Deegan, M. J.O.

AU - Dunning, T. H.

AU - Dupuis, M.

AU - Dyall, K. G.

AU - Fann, G. I.

AU - Fischer, S. A.

AU - Fonari, A.

AU - Früchtl, H.

AU - Gagliardi, L.

AU - Garza, J.

AU - Gawande, N.

AU - Ghosh, S.

AU - Glaesemann, K.

AU - Götz, A. W.

AU - Hammond, J.

AU - Helms, V.

AU - Hermes, E. D.

AU - Hirao, K.

AU - Hirata, S.

AU - Jacquelin, M.

AU - Jensen, L.

AU - Johnson, B. G.

AU - Jónsson, H.

AU - Kendall, R. A.

AU - Klemm, M.

AU - Kobayashi, R.

AU - Konkov, V.

AU - Krishnamoorthy, S.

AU - Krishnan, M.

AU - Lin, Z.

AU - Lins, R. D.

AU - Littlefield, R. J.

AU - Logsdail, A. J.

AU - Lopata, K.

AU - Ma, W.

AU - Marenich, A. V.

AU - Martin Del Campo, J.

AU - Mejia-Rodriguez, D.

AU - Moore, J. E.

AU - Mullin, J. M.

AU - Nakajima, T.

AU - Nascimento, D. R.

AU - Nichols, J. A.

AU - Nichols, P. J.

AU - Nieplocha, J.

AU - Otero-De-La-Roza, A.

AU - Palmer, B.

AU - Panyala, A.

AU - Pirojsirikul, T.

AU - Peng, B.

AU - Peverati, R.

AU - Pittner, J.

AU - Pollack, L.

AU - Richard, R. M.

AU - Sadayappan, P.

AU - Schatz, G. C.

AU - Shelton, W. A.

AU - Silverstein, D. W.

AU - Smith, D. M.A.

AU - Soares, T. A.

AU - Song, D.

AU - Swart, M.

AU - Taylor, H. L.

AU - Thomas, G. S.

AU - Tipparaju, V.

AU - Truhlar, D. G.

AU - Tsemekhman, K.

AU - Van Voorhis, T.

AU - Vázquez-Mayagoitia, A.

AU - Verma, P.

AU - Villa, O.

AU - Vishnu, A.

AU - Vogiatzis, K. D.

AU - Wang, D.

AU - Weare, J. H.

AU - Williamson, M. J.

AU - Windus, T. L.

AU - Woliński, K.

AU - Wong, A. T.

AU - Wu, Q.

AU - Yang, C.

AU - Yu, Q.

AU - Zacharias, M.

AU - Zhang, Z.

AU - Zhao, Y.

AU - Harrison, R. J.

PY - 2020/5/14

Y1 - 2020/5/14

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85084785862&partnerID=8YFLogxK

U2 - 10.1063/5.0004997

DO - 10.1063/5.0004997

M3 - Article

SN - 0021-9606

VL - 152

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 18

M1 - 184102

ER -

NWChem: Past, present, and future

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