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: Contribution to journalArticle

8 Citations (Scopus)

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 languageEnglish
Pages (from-to)168-177
Number of pages10
JournalLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume2660
Publication statusPublished - 2003

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Computational Chemistry
Parallel Computers
Computational chemistry
Resources
Simulation
Architecture

ASJC Scopus subject areas

  • Computer Science(all)
  • Biochemistry, Genetics and Molecular Biology(all)
  • Theoretical Computer Science

Cite this

NWChem : New functionality. / Windus, Theresa L.; Bylaska, Eric J.; Dupuis, Michel; Hirata, So; Pollack, Lisa; Smith, Dayle M.; Straatsma, T. P.; Aprà, Edoardo.

In: Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), Vol. 2660, 2003, p. 168-177.

Research output: Contribution to journalArticle

Windus, TL, Bylaska, EJ, Dupuis, M, Hirata, S, Pollack, L, Smith, DM, Straatsma, TP & Aprà, E 2003, 'NWChem: New functionality', Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 2660, pp. 168-177.
Windus, Theresa L. ; Bylaska, Eric J. ; Dupuis, Michel ; Hirata, So ; Pollack, Lisa ; Smith, Dayle M. ; Straatsma, T. P. ; Aprà, Edoardo. / NWChem : New functionality. In: Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2003 ; Vol. 2660. pp. 168-177.
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