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Optimized Gaussian basis sets for Goedecker-Teter-Hutter pseudopotentials

Zijlstra, Eeuwe S.; Huntemann, Nils; Kalitsov, Alan LU ; Garcia, Martin E. and von Barth, Ulf LU (2009) In Modelling and Simulation in Materials Science and Engineering 17(1).
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... (More)
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. (Less)
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organization
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type
Contribution to journal
publication status
published
subject
in
Modelling and Simulation in Materials Science and Engineering
volume
17
issue
1
publisher
IOP Publishing
external identifiers
  • wos:000261760900010
  • scopus:63749106431
ISSN
0965-0393
DOI
10.1088/0965-0393/17/1/015009
language
English
LU publication?
yes
id
f0baeea0-5af9-4230-8cbc-0b68dfdb33da (old id 1313725)
date added to LUP
2009-03-06 15:12:38
date last changed
2017-09-10 03:33:51
@article{f0baeea0-5af9-4230-8cbc-0b68dfdb33da,
  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.},
  articleno    = {015009},
  author       = {Zijlstra, Eeuwe S. and Huntemann, Nils and Kalitsov, Alan and Garcia, Martin E. and von Barth, Ulf},
  issn         = {0965-0393},
  language     = {eng},
  number       = {1},
  publisher    = {IOP Publishing},
  series       = {Modelling and Simulation in Materials Science and Engineering},
  title        = {Optimized Gaussian basis sets for Goedecker-Teter-Hutter pseudopotentials},
  url          = {http://dx.doi.org/10.1088/0965-0393/17/1/015009},
  volume       = {17},
  year         = {2009},
}