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 proceedingChapter

9 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
Title of host publicationLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
EditorsPeter M. A. Sloot, David Abramson, Alexander V. Bogdanov, Yuriy E. Gorbachev, Jack J. Dongarra, Albert Y. Zomaya
PublisherSpringer Verlag
Pages168-177
Number of pages10
ISBN (Print)3540401970, 9783540401971
DOIs
Publication statusPublished - 2003

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume2660
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

ASJC Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

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