| Autor: |
Bozzolo, Guillermo, Noebe, Ronadl D., Abel, Phillip B., Vij, D.R., Wang, X. Q. |
| Zdroj: |
Applied Computational Materials Modeling; 2007, p85-108, 24p |
| Abstrakt: |
First-principles calculation has emerged as one of the popular approaches in material science and engineering. In this article we provide a comprehensive, though not exhaustive, overview of the current status of first-principles calculations of materials. We categorize the different approaches using the local and orthogonal bases, and we discuss in some detail representative methods in each category. Finally, we offer some views on the strength and weakness of the approaches that are discussed, and touch upon some of the challenging problems that need to be addressed in the future. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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