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
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author Rivero, Pablo
Manuel García-Suárez, Víctor
Pereñiguez, David
Utt, Kainen
Yang, Yurong
Bellaiche, Laurent
Park, Kyungwha
Ferrer, Jaime
Barraza-Lopez, Salvador
author_facet Rivero, Pablo
Manuel García-Suárez, Víctor
Pereñiguez, David
Utt, Kainen
Yang, Yurong
Bellaiche, Laurent
Park, Kyungwha
Ferrer, Jaime
Barraza-Lopez, Salvador
author_sort Rivero, Pablo
collection PubMed
description 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 data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs.
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spelling pubmed-45099272015-07-27 Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files Rivero, Pablo Manuel García-Suárez, Víctor Pereñiguez, David Utt, Kainen Yang, Yurong Bellaiche, Laurent Park, Kyungwha Ferrer, Jaime Barraza-Lopez, Salvador Data Brief Data Article 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 data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability tests guarantee the usefulness of these PPs. Elsevier 2015-01-13 /pmc/articles/PMC4509927/ /pubmed/26217711 http://dx.doi.org/10.1016/j.dib.2014.12.005 Text en © 2015 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Data Article
Rivero, Pablo
Manuel García-Suárez, Víctor
Pereñiguez, David
Utt, Kainen
Yang, Yurong
Bellaiche, Laurent
Park, Kyungwha
Ferrer, Jaime
Barraza-Lopez, Salvador
Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
title Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
title_full Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
title_fullStr Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
title_full_unstemmed Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
title_short Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
title_sort systematic pseudopotentials from reference eigenvalue sets for dft calculations: pseudopotential files
topic Data Article
url 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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