NWChem: New functionality

Theresa L. Windus; Eric J. Bylaska; Michel Dupuis; So Hirata; Lisa Pollack; Dayle M. Smith; T. P. Straatsma; Edoardo Aprà

doi:10.1007/3-540-44864-0_18

NWChem: New functionality

Theresa L. Windus, Eric J. Bylaska, Michel Dupuis, So Hirata, Lisa Pollack, Dayle M. Smith, T. P. Straatsma, Edoardo Aprà

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

11 Scopus citations

Abstract

NWChem is a computational chemistry code designed for efficient execution on massively parallel computers. Through effective use of the aggregate resources of such computers, NWChem enables much larger and more accurate production simulations than previously feasible. In this paper we briefly describe the NWChem architecture and highlight some of the new capabilities in NWChem.

Original language	English
Title of host publication	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Editors	Peter M. A. Sloot, David Abramson, Alexander V. Bogdanov, Yuriy E. Gorbachev, Jack J. Dongarra, Albert Y. Zomaya
Publisher	Springer Verlag
Pages	168-177
Number of pages	10
ISBN (Print)	3540401970, 9783540401971
DOIs	https://doi.org/10.1007/3-540-44864-0_18
State	Published - 2003
Externally published	Yes

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	2660
ISSN (Print)	0302-9743
ISSN (Electronic)	1611-3349

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10.1007/3-540-44864-0_18

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Windus, T. L., Bylaska, E. J., Dupuis, M., Hirata, S., Pollack, L., Smith, D. M., Straatsma, T. P., & Aprà, E. (2003). NWChem: New functionality. In P. M. A. Sloot, D. Abramson, A. V. Bogdanov, Y. E. Gorbachev, J. J. Dongarra, & A. Y. Zomaya (Eds.), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 168-177). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2660). Springer Verlag. https://doi.org/10.1007/3-540-44864-0_18

Windus, Theresa L. ; Bylaska, Eric J. ; Dupuis, Michel et al. / NWChem : New functionality. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). editor / Peter M. A. Sloot ; David Abramson ; Alexander V. Bogdanov ; Yuriy E. Gorbachev ; Jack J. Dongarra ; Albert Y. Zomaya. Springer Verlag, 2003. pp. 168-177 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

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abstract = "NWChem is a computational chemistry code designed for efficient execution on massively parallel computers. Through effective use of the aggregate resources of such computers, NWChem enables much larger and more accurate production simulations than previously feasible. In this paper we briefly describe the NWChem architecture and highlight some of the new capabilities in NWChem.",

author = "Windus, {Theresa L.} and Bylaska, {Eric J.} and Michel Dupuis and So Hirata and Lisa Pollack and Smith, {Dayle M.} and Straatsma, {T. P.} and Edoardo Apr{\`a}",

year = "2003",

doi = "10.1007/3-540-44864-0_18",

language = "English",

isbn = "3540401970",

series = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

publisher = "Springer Verlag",

pages = "168--177",

editor = "Sloot, {Peter M. A.} and David Abramson and Bogdanov, {Alexander V.} and Gorbachev, {Yuriy E.} and Dongarra, {Jack J.} and Zomaya, {Albert Y.}",

booktitle = "Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)",

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Windus, TL, Bylaska, EJ, Dupuis, M, Hirata, S, Pollack, L, Smith, DM, Straatsma, TP & Aprà, E 2003, NWChem: New functionality. in PMA Sloot, D Abramson, AV Bogdanov, YE Gorbachev, JJ Dongarra & AY Zomaya (eds), Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 2660, Springer Verlag, pp. 168-177. https://doi.org/10.1007/3-540-44864-0_18

NWChem: New functionality. / Windus, Theresa L.; Bylaska, Eric J.; Dupuis, Michel et al.
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). ed. / Peter M. A. Sloot; David Abramson; Alexander V. Bogdanov; Yuriy E. Gorbachev; Jack J. Dongarra; Albert Y. Zomaya. Springer Verlag, 2003. p. 168-177 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 2660).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

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AU - Windus, Theresa L.

AU - Bylaska, Eric J.

AU - Dupuis, Michel

AU - Hirata, So

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AU - Straatsma, T. P.

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Windus TL, Bylaska EJ, Dupuis M, Hirata S, Pollack L, Smith DM et al. NWChem: New functionality. In Sloot PMA, Abramson D, Bogdanov AV, Gorbachev YE, Dongarra JJ, Zomaya AY, editors, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). Springer Verlag. 2003. p. 168-177. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). doi: 10.1007/3-540-44864-0_18

NWChem: New functionality

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