Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files.
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ABSTRACT:
SUBMITTER: Rivero P
PROVIDER: S-EPMC4509927 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Publications
Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files.
Rivero Pablo P Manuel García-Suárez Víctor V Pereñiguez David D Utt Kainen K Yang Yurong Y Bellaiche Laurent L Park Kyungwha K Ferrer Jaime J Barraza-Lopez Salvador S
Data in brief 20150113
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. ...[more]
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