Aufsatz in einer Fachzeitschrift
Optimized Gaussian basis sets for Goedecker-Teter-Hutter pseudopotentials
Details zur Publikation
Autor(inn)en: | Zijlstra, E.; Kalitsov, A.; Garcia, M. |
Publikationsjahr: | 2009 |
Zeitschrift: | Modelling and Simulation in Materials Science and Engineering |
Seitenbereich: | 015009 |
Jahrgang/Band : | 17 |
ISSN: | 0965-0393 |
eISSN: | 1361-651X |
DOI-Link der Erstveröffentlichung: |
Zusammenfassung, Abstract
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 1996 Phys. Rev. B 54 1703) by minimizing the total energy of dimers. We found that this procedure causes the Gaussians 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 1998 Phys. Rev. B 58 3641). We expect that our exponents will be useful for density functional theory studies where speed is important.
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 1996 Phys. Rev. B 54 1703) by minimizing the total energy of dimers. We found that this procedure causes the Gaussians 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 1998 Phys. Rev. B 58 3641). We expect that our exponents will be useful for density functional theory studies where speed is important.
