September 2010

Journal

NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations

By:
Valiev, Marat; Bylaska, Eric; Govind, Niri; Kowalski, Karol; Straatsma, Tjerk; Van Dam, Hubertus; Wang, Donghai; Nieplocha, Jarek; de Jong, Wibe; Apra, Edoardo ; Windus, Theresa
Journal Name:
Computer Physics Communications
Page Number:
1477-1489
Volume:
181
Issue Number:
9
Publication Date:
September 2010
View DOI Listing:
https://doi.org/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 enables 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.