Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files
| العنوان: | Systematic pseudopotentials from reference eigenvalue sets for DFT calculations: Pseudopotential files |
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| المؤلفون: | David Pereñiguez, Pablo Rivero, Laurent Bellaiche, Kyungwha Park, Kainen L. Utt, Yurong Yang, Salvador Barraza-Lopez, Víctor M. García-Suárez, Jaime Ferrer |
| المصدر: | RUO. Repositorio Institucional de la Universidad de Oviedo instname Data in Brief Data in Brief, Vol 3, Iss C, Pp 21-23 (2015) |
| بيانات النشر: | Elsevier, 2015. |
| سنة النشر: | 2015 |
| مصطلحات موضوعية: | 010302 applied physics, Multidisciplinary, Computer science, Transferability, Context (language use), 02 engineering and technology, lcsh:Computer applications to medicine. Medical informatics, 021001 nanoscience & nanotechnology, 16. Peace & justice, computer.software_genre, 01 natural sciences, Computational science, Pseudopotential, 0103 physical sciences, lcsh:R858-859.7, Data mining, SIESTA (computer program), lcsh:Science (General), 0210 nano-technology, computer, Eigenvalues and eigenvectors, lcsh:Q1-390, Data Article |
| الوصف: | 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. Spanish MICINN, Grant FIS2012-34858, and European Commission FP7 ITN “MOLESCO” (Grant no. 606728). V.M.G.S. thanks the Spanish Ministerio de Economía y Competitividad for a Ramón y Cajal fellowship (RYC-2010-06053), Y.Y... Rivero, P., Manuel García-Suárez, V., Pereñiguez, D., Utt, K., Yang, Y., Bellaiche, L., Park, K., Ferrer, J., Barraza-Lopez, S. |
| تدمد: | 2012-3485 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3a83d145dcd5da8dae2ed47e915ee063Test http://hdl.handle.net/10651/33965Test |
| حقوق: | OPEN |
| رقم الانضمام: | edsair.doi.dedup.....3a83d145dcd5da8dae2ed47e915ee063 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 20123485 |
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