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, the authors also establish a number of fundamental properties of the Kohn-Sham map.
Weinan E
Kohn-Sham Equation for Deformed Crystals [PDF ebook]
Kohn-Sham Equation for Deformed Crystals [PDF ebook]
Kup ten ebook, a 1 kolejny otrzymasz GRATIS!
Format PDF ● Strony 97 ● ISBN 9780821894668 ● Wydawca American Mathematical Society ● Do pobrania 3 czasy ● Waluta EUR ● ID 6582948 ● Ochrona przed kopiowaniem Adobe DRM
Wymaga czytnika ebooków obsługującego DRM