Chargement en cours…

The Kohn-Sham equation for deformed crystals /

"The solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem is studied in the context of the electronic structure of smoothly deformed macroscopic crystals. An analog of the classical Cauchy-Born rule for crystal lattices is established for the elec...

Description complète

Détails bibliographiques
Cote:Libro Electrónico
Auteur principal: E, Weinan, 1963-
Autres auteurs: Lu, Jianfeng, 1983-
Format: Électronique eBook
Langue:Inglés
Publié: Providence, Rhode Island : American Mathematical Society, [2012]
Collection:Memoirs of the American Mathematical Society ; no. 1040.
Sujets:
Accès en ligne:Texto completo
Description
Résumé:"The solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem is studied in the context of the electronic structure of smoothly deformed macroscopic crystals. An analog of the classical Cauchy-Born rule for crystal lattices is established for the electronic structure of the deformed crystal under the following physical conditions: (1) the band structure of the undeformed crystal has a gap, i.e. the crystal is an insulator, (2) the charge density waves are stable, and (3) the macroscopic dielectric tensor is positive definite. The effective equation governing the piezoelectric effect of a material is rigorously derived. Along the way, we also establish a number of fundamental properties of the Kohn-Sham map."
Description:"Volume 221, number 1040 (fourth of 5 numbers) January 2013."
Description matérielle:1 online resource (v, 97 pages) : illustrations
Bibliographie:Includes bibliographical references (page 97).
ISBN:9780821894668
0821894668
ISSN:0065-9266 ;