The NWChem computational chemistry package offers 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 enables efficient utilization of current computational architectures. This paper provides an overview of NWChem focusing primarily on the core theoretical descriptions provided by the code and their parallel performance. In addition, future plans are outlined.
Revised: January 17, 2011 |
Published: September 1, 2010
Citation
Valiev M., E.J. Bylaska, N. Govind, K. Kowalski, T. Straatsma, H.J. van Dam, and D. Wang, et al. 2010.NWChem: a Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations.Computer Physics Communications 181, no. 9:1477-1489.PNNL-SA-66553.doi:10.1016/j.cpc.2010.04.018