NWChem for Materials Science

Edoardo Apràa, Eric J. Bylaskaa, David J. Deanb, Alessandro Fortunellic, Fei Gaoa, Predrag S. Krsticb, Jack C. Wellsd, Theresa L. WindusCorresponding Author Contact Information, E-mail The Corresponding Author, a

aEnvironmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, MS-IN: K8-91, P.O. Box 999, Richland, WA 99352, USA.
bPhysics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.
cMolecular Modeling Laboratory, Istituto per i Processi Chimico-Fisici (IPCF) del C.N.R., via V. Alfieri 1, 56010, Ghezzano (PI), Italy.
dComputer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA.



Abstract

This paper focuses on describing the computational chemistry software, NWChem, and its use in materials science research. The current functionalities and capabilities are outlined, as well as future features. Specific computational examples are given to show the flexibility and usefulness of NWChem to answering materials science problems.

Author Keywords: DFT, cluster, defects, molecular electronics sep electronic-structure, parallel computing


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