Extended systems in electrostatic fields

Michael Springborg, Violina Tevekeliyska, Bernard Kirtman, BenoÎt Champagne, Yi Dong

Résultats de recherche: Contribution à un journal/une revueArticleRevue par des pairs

Résumé

The basic principles behind a theoretical method for treating infinite, periodic systems exposed to an external electrostatic field are outlined. The approach, based on the vector-potential description of the external field, leads to single-particle Hartree-Fock or Kohn-Sham equations that differ from the field-free counterparts in several aspects. In particular, solving them is only possible through a careful so-called smoothing procedure. In that case it is possible to derive a numerically stable and efficient approach. Results of model studies as well as of the first ab intito calculations are reported in order to illustrate the approach. Finally, extensions and open issues are briefly discussed.

langue originaleAnglais
Pages (de - à)617-630
Nombre de pages14
journalZeitschrift fur Physikalische Chemie
Volume224
Numéro de publication3-4
Les DOIs
Etat de la publicationPublié - 15 juin 2010

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