Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files

We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1–3]. Comprehensive optimized PPs in two formats (psf files and input files for ATM program) are provided for 20 chemical elements for LDA and GGA exchange-correlation potentials. Our d...

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Detalles Bibliográficos
Autores principales: Rivero, Pablo, Manuel García-Suárez, Víctor, Pereñiguez, David, Utt, Kainen, Yang, Yurong, Bellaiche, Laurent, Park, Kyungwha, Ferrer, Jaime, Barraza-Lopez, Salvador
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2015
Materias:
Data Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4509927/
https://www.ncbi.nlm.nih.gov/pubmed/26217711
http://dx.doi.org/10.1016/j.dib.2014.12.005

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4509927/
https://www.ncbi.nlm.nih.gov/pubmed/26217711
http://dx.doi.org/10.1016/j.dib.2014.12.005

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