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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Detalles Bibliográficos
Autores principales: Spiegelman, Fernand, Tarrat, Nathalie, Cuny, Jérôme, Dontot, Leo, Posenitskiy, Evgeny, Martí, Carles, Simon, Aude, Rapacioli, Mathias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7116320/
https://www.ncbi.nlm.nih.gov/pubmed/33154977
http://dx.doi.org/10.1080/23746149.2019.1710252

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7116320/
https://www.ncbi.nlm.nih.gov/pubmed/33154977
http://dx.doi.org/10.1080/23746149.2019.1710252

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