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.
Revised: November 10, 2005 |
Published: October 6, 2003
Citation
Apra E., E.J. Bylaska, D.J. Dean, A. Fortunelli, F. Gao, P. Krstic, and J. Wells, et al. 2003.NWChem for Materials Science.Computational Materials Science 28, no. 2:209-221.PNNL-SA-38228.