Optimized Gaussian basis sets for GoedeckerTeterHutter 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, BF and AlCl 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, BF and AlCl 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
 09650393
 DOI
 10.1088/09650393/17/1/015009
 language
 English
 LU publication?
 yes
 id
 f0baeea05af942308cbc0b68dfdb33da (old id 1313725)
 date added to LUP
 20160401 11:44:25
 date last changed
 20210217 06:18:30
@article{f0baeea05af942308cbc0b68dfdb33da, abstract = {We have optimized the exponents of Gaussian s and p basis functions for the elements H, BF and AlCl 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 = {09650393}, language = {eng}, number = {1}, publisher = {IOP Publishing}, series = {Modelling and Simulation in Materials Science and Engineering}, title = {Optimized Gaussian basis sets for GoedeckerTeterHutter pseudopotentials}, url = {http://dx.doi.org/10.1088/09650393/17/1/015009}, doi = {10.1088/09650393/17/1/015009}, volume = {17}, year = {2009}, }