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 - Dec 1 2003

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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  • Cite this

    Windus, T. L., Bylaska, E. J., Dupuis, M., Hirata, S., Pollack, L., Smith, D. M., Straatsma, T. P., & Aprà, E. (2003). NWChem: New functionality. Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2660, 168-177.