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Density-functional tight-binding: basic concepts and applications to molecules and clusters
The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion,...
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| Publicado en: | Adv Phys X |
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| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2020
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7116320/ https://ncbi.nlm.nih.gov/pubmed/33154977 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/23746149.2019.1710252 |
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