NWChem: A Comprehensive and Scalable Open-Source Solution for Large Scale Molecular Simulations

M. Valiev, Pacific Northwest National Laboratory
E. J. Bylaska, Pacific Northwest National Laboratory
N. Govind, Pacific Northwest National Laboratory
K. Kowalski, Pacific Northwest National Laboratory
T. P. Straatsma, Pacific Northwest National Laboratory
H. J. J. Van Dam, Pacific Northwest National Laboratory
D. Wang, Pacific Northwest National Laboratory
J. Nieplocha, Pacific Northwest National Laboratory
E. Apra, Oak Ridge National Laboratory
Theresa Lynn Windus, Iowa State University
Wibe A. de Jong, Pacific Northwest National Laboratory

This article is from Computer Physics Communications 181 (2010): 1477, doi:10.1016/j.cpc.2010.04.018.

Abstract

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. This paper provides an overview of NWChem focusing primarily on the core theoretical modules provided by the code and their parallel performance.