High performance computational chemistry : An overview of NWChem a distributed parallel application ✩

  title={High performance computational chemistry : An overview of NWChem a distributed parallel application ✩},
  author={Ricky A. Kendall and Edoardo Apr{\'a} and David E. Bernholdt and Eric J. Bylaska and Michel Dupuis and George I. Fann and Robert J. Harrison and Jialin Ju and J. A. Nichols and Jarek Nieplocha and Tjerk P. Straatsma and Theresa L. Windus and Adrian T. Wong},
NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design and some implementation details of the overall NWChem architecture. The architecture facilitates rapid development and portability of fully… CONTINUE READING
Highly Influential
This paper has highly influenced 15 other papers. REVIEW HIGHLY INFLUENTIAL CITATIONS
107 Citations
25 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 107 extracted citations


Publications referenced by this paper.
Showing 1-10 of 25 references

Quantum Theory of Molecules and Solids

  • J. C. Slater
  • Vol. 4: The Self-Consistent Field for Molecules…
  • 1974
Highly Influential
5 Excerpts

Building HPC software infrastructure: How do we best couple computer science and computational science? Speedup J

  • P. R. Taylor
  • 1999
1 Excerpt


  • A. Edelman, T. A. Arias, S. T. Smith, SIAM J. Matrix Anal
  • 20
  • 1998
1 Excerpt


  • E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter
  • Weinhold, NBO 5.0
  • 1998
1 Excerpt


  • M. R. Jarvis, I. D. White, R. W. Godby, M. C. Payne
  • Rev. B 56
  • 1997

Advances in Parallel Distributed Data Software; Computational Chemistry and NWChem in Applied Parallel Computing

  • M. F. Guest, E. Aprà, +12 authors J. Nieplocha
  • in: Computations in Physics, Chemistry, and…
  • 1996
2 Excerpts


  • E. J. Bylaska, P. R. Taylor, R. Kawai, J. H. Weare, J. Phys
  • 100
  • 1996

Similar Papers

Loading similar papers…