This paper focuses on describing the computational chemistry package, 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.
NWChem for Materials Science
Fortunelli A;
2003
Abstract
This paper focuses on describing the computational chemistry package, 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.File in questo prodotto:
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