The Kohn-Sham equation for deformed crystals
著者
書誌事項
The Kohn-Sham equation for deformed crystals
（Memoirs of the American Mathematical Society, no. 1040）
American Mathematical Society, c2012
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注記
"January 2013, volume 221, number 1040 (fourth of 5 numbers)."
Includes bibliographical references (p. 97)
内容説明・目次
内容説明
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.
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