Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals |
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| Authors: | M. Krack |
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| Affiliation: | (1) Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI-Campus, via G. Buffi 13, CH-6900 Lugano, Switzerland |
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| Abstract: | Pseudopotential parameter sets for the elements from H to Kr using the relativistic, norm-conserving, separable, dual-space Gaussian-type pseudopotentials of Goedecker, Teter, and Hutter (GTH) are presented as optimized for the gradient-corrected exchange-correlation functionals of Becke, Lee, Yang, and Parr (BLYP), Becke and Perdew (BP), and Perdew, Burke, and Ernzerhof (PBE). The accuracy and reliability of the GTH pseudopotentials is shown by calculations for a series of small molecules. Contribution to Karl Jug Honorary Issue |
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| Keywords: | Goedecker pseudopotentials Gaussian plane waves method Quickstep CP2K Gradient corrected functionals |
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