Optimized Gaussian basis sets for Goedecker-Teter-Hutter pseudopotentials
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1313725
- author
- Zijlstra, Eeuwe S. ; Huntemann, Nils ; Kalitsov, Alan LU ; Garcia, Martin E. and von Barth, Ulf LU
- organization
- publishing date
- 2009
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Modelling and Simulation in Materials Science and Engineering
- volume
- 17
- issue
- 1
- article number
- 015009
- 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
- 2016-04-01 11:44:25
- date last changed
- 2022-02-03 03:50:56
@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.}}, 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}}, doi = {{10.1088/0965-0393/17/1/015009}}, volume = {{17}}, year = {{2009}}, }