NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

@article{Valiev2010NWChemAC,
  title={NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations},
  author={Marat Valiev and Eric J. Bylaska and Niranjan Govind and Karol Kowalski and Tjerk P. Straatsma and H. J. J. Van Dam and Dong Wang and Jarek Nieplocha and Edoardo Apr{\'a} and Theresa L. Windus and Wibe A. deJong},
  journal={Computer Physics Communications},
  year={2010},
  volume={181},
  pages={1477-1489}
}
a r t i c l e i n f o a b s t r a c t The latest release of NWChem delivers an open-source computational chemistry package with extensive capabilities for large scale simulations of chemical and biological systems. Utilizing a common computational framework, diverse theoretical descriptions can be used to provide the best solution for a given scientific problem. Scalable parallel implementations and modular software design enable efficient utilization of current computational architectures… CONTINUE READING
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References

Publications referenced by this paper.
Showing 1-10 of 33 references

Recent Advances in Density Functional Methods

M. Casida
vol. 1, World Scientific, Singapore • 1995
View 4 Excerpts
Highly Influenced

Proc

S. Boys
R. Soc. London, Ser. A 200 • 1950
View 3 Excerpts
Highly Influenced

R

M. Valiev
D’Auria, D.J. Tobias, B.C. Garrett, J. Phys. Chem. A 113 • 2009

Theory Comput

J. Andzelm, C. Rinderspacher, +4 authors J. Chem
5 • 2009
View 1 Excerpt

W

P. Nichols, N. Govind, E. Bylaska
de Jong, Journal of Chemical Theory and Computation 5 • 2009

Dev

F. Gygi, IBM J. Res
52 • 2008
View 1 Excerpt

Rev

S. Kummel, L. Kronik
Mod. Phys. 80 • 2008

J

K. L. Schuchardt, B. T. Didier, +3 authors J. Chase
Li, T.L. Windus, Journal of Chemical Information and Modeling 47 • 2007

E

J. Nieplocha, B. Palmer, V. Tipparaju, M. Krishnan, H. Trease
Apra, International Journal of High Performance Computing Applications 20 • 2006

Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods

J. Kohanoff
Cambridge University Press • 2006

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