Author/Authors :
M. Valiev، نويسنده , , E.J. Bylaska، نويسنده , , N. Govind، نويسنده , , K. Kowalski ، نويسنده , , T.P. Straatsma، نويسنده , , H.J.J. Van Dam، نويسنده , , D. Wang، نويسنده , , J. Nieplocha، نويسنده , , E. Apra، نويسنده , , T.L. Windus، نويسنده , , W.A. de Jong، نويسنده ,
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.
Keywords :
DFT , NWChem , Coupled cluster , QMMM , Plane wave methods
