Title of article :
NWChem for materials science
Author/Authors :
Aprà، نويسنده , , Edoardo and Bylaska، نويسنده , , Eric J and Dean، نويسنده , , David J and Fortunelli، نويسنده , , Alessandro and Gao، نويسنده , , Fei and Krsti?، نويسنده , , Predrag S and Wells، نويسنده , , Jack C and Windus، نويسنده , , Theresa L، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
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.
Keywords :
Cluster , Defects , DFT , Parallel computing , molecular electronics , Electronic structure
Journal title :
Computational Materials Science
Journal title :
Computational Materials Science
