Calculation of polarization using a density functional method with localized charge

Citation
Ll. Boyer et al., Calculation of polarization using a density functional method with localized charge, PHYS REV L, 84(4), 2000, pp. 709-712
Citations number
25
Categorie Soggetti
Physics
Journal title
PHYSICAL REVIEW LETTERS
ISSN journal
00319007 → ACNP
Volume
84
Issue
4
Year of publication
2000
Pages
709 - 712
Database
ISI
SICI code
0031-9007(20000124)84:4<709:COPUAD>2.0.ZU;2-6
Abstract
A density functional method, which represents the total charge density as a sum of self-consistently determined localized densities, is described. Whi le this approach is generally less accurate than conventional band-structur e methods, it offers a relatively simple interpretation of polarization and related properties. The method is illustrated with results for NaCl, MgO. and AIP.