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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Bibliographic Details
Main Authors: Pablo Rivero, Víctor Manuel García-Suárez, David Pereñiguez, Kainen Utt, Yurong Yang, Laurent Bellaiche, Kyungwha Park, Jaime Ferrer, Salvador Barraza-Lopez
Format: Article
Language:English
Published: Elsevier 2015-06-01
Series:Data in Brief
Online Access:http://www.sciencedirect.com/science/article/pii/S2352340914000353

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http://www.sciencedirect.com/science/article/pii/S2352340914000353

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