Systematic pseudopotentials from reference eigenvalue sets for DFT calculations
نویسندگان
چکیده
منابع مشابه
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 data represents a validated database of PPs for SIESTA DFT calculations. Extensive transferability...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2015
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2014.11.026