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], [2] and [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 potent...
| Autores: | , , , |
|---|---|
| Tipo de recurso: | artículo |
| Fecha de publicación: | 2015 |
| País: | España |
| Institución: | Universidad de Oviedo (UNIOVI) |
| Repositorio: | RUO. Repositorio Institucional de la Universidad de Oviedo |
| Idioma: | inglés |
| OAI Identifier: | oai:digibuo.uniovi.es:10651/33965 |
| Acceso en línea: | http://hdl.handle.net/10651/33965 https://dx.doi.org/10.1016/j.dib.2014.12.005 |
| Access Level: | acceso abierto |
| Sumario: | We present in this article a pseudopotential (PP) database for DFT calculations in the context of the SIESTA code [1], [2] and [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. |
|---|