Extended relativistic norm-conserving pseudopotentials

Authors
Nejjar, M Qachaou, A
Citation
M. Nejjar et A. Qachaou, Extended relativistic norm-conserving pseudopotentials, CR AC S IV, 1(10), 2000, pp. 1303-1308
Citations number
15
Categorie Soggetti
Multidisciplinary
Journal title
COMPTES RENDUS DE L ACADEMIE DES SCIENCES SERIE IV PHYSIQUE ASTROPHYSIQUE
ISSN journal
12962147 → ACNP
Volume
1
Issue
10
Year of publication
2000
Pages
1303 - 1308
Database
ISI
SICI code
1296-2147(200012)1:10<1303:ERNP>2.0.ZU;2-4
Abstract
The extended norm-conserving pseudopotentials developed by Shirley et al., in the nonrelativistic case, has been extended to the relativistic case. We have discussed the importance of the relativistic terms added in the case of the hard pseudopotentials. this correction allows us to revise the preci sion linked to the nonlinearity of the electronic structure methods on a so lid in the particular case of heavy atoms. (C) 2000 Academie des sciences/E ditions scientifiques et medicales Elsevier SAS.