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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Published inData in brief Vol. 3; no. C; pp. 21 - 23
Main Authors Rivero, Pablo, Manuel García-Suárez, Víctor, Pereñiguez, David, Utt, Kainen, Yang, Yurong, Bellaiche, Laurent, Park, Kyungwha, Ferrer, Jaime, Barraza-Lopez, Salvador
Format Journal Article
LanguageEnglish
Published Netherlands Elsevier Inc 01.06.2015
Elsevier
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Data
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Summary: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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ISSN:2352-3409
2352-3409
DOI:10.1016/j.dib.2014.12.005