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

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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Veröffentlicht in:Data in brief 2015-06, Vol.3 (C), p.21-23
Hauptverfasser: Rivero, Pablo, Manuel García-Suárez, Víctor, Pereñiguez, David, Utt, Kainen, Yang, Yurong, Bellaiche, Laurent, Park, Kyungwha, Ferrer, Jaime, Barraza-Lopez, Salvador
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Sprache:eng
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Zusammenfassung: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.
ISSN:2352-3409
2352-3409
DOI:10.1016/j.dib.2014.12.005