Optimized Gaussian exponents for Goedecker-Teter-Hutter pseudopotentials

Details Optimized Gaussian exponents for Goedecker-Teter-Hutter pseudopotentials Optimized Gaussian exponents for Goedecker-Teter-Hutter pseudopotentials

2007-12-20

arxiv.org/abs/0712.3355v1

Physics

Condensed Matter

Other Condensed Matter

5 pages, 2 figures

Scientific paper

We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We found that this procedure causes the Gaussian to be somewhat more localized than the usual procedure, where the exponents are optimized for atoms. We further found that three exponents, equal for s and p orbitals, are sufficient to reasonably describe the electronic structure of all elements that we have studied. For Li and Be results are presented for pseudopotentials of Hartwigsen et al. [Phys. Rev. B 58, 3641 (1998)]. We expect that our exponents will be useful for density functional theory studies where speed is important.

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