NWChem for materials science

This paper focuses on describing the computational chemistry software, NWChem, and its use in materials science research. The current functionalities and capabilities are outlined, as well as future features. Specific computational examples are given to show the flexibility and usefulness of NWChem...

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Bibliographic Details
Published in:Computational materials science 2003-10, Vol.28 (2), p.209-221
Main Authors: Aprà, Edoardo, Bylaska, Eric J, Dean, David J, Fortunelli, Alessandro, Gao, Fei, Krstić, Predrag S, Wells, Jack C, Windus, Theresa L
Format: Article
Language:English
Subjects:
Cluster
Defects
DFT
Electronic structure
Molecular electronics
Parallel computing
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Summary:This paper focuses on describing the computational chemistry software, NWChem, and its use in materials science research. The current functionalities and capabilities are outlined, as well as future features. Specific computational examples are given to show the flexibility and usefulness of NWChem to answering materials science problems.
ISSN:0927-0256
1879-0801
DOI:10.1016/S0927-0256(03)00108-3