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.
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Keywords
- Kinetic Energy Density
- Projected Augmented Wave Method
- Optimize Effective Potential
- Excited State Potential Energy Surface
- Electron Transfer Module
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.
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Windus, T.L. et al. (2003). NWChem: New Functionality. In: Sloot, P.M.A., Abramson, D., Bogdanov, A.V., Gorbachev, Y.E., Dongarra, J.J., Zomaya, A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2660. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44864-0_18
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DOI: https://doi.org/10.1007/3-540-44864-0_18
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