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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...
| Cote: | Libro Electrónico |
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| Auteur principal: | |
| Autres auteurs: | |
| Format: | Électronique eBook |
| Langue: | Inglés |
| Publié: |
Providence, Rhode Island :
American Mathematical Society,
[2012]
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| Collection: | Memoirs of the American Mathematical Society ;
no. 1040. |
| Sujets: | |
| Accès en ligne: | Texto completo |
| 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." |
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| 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 ; |