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Kohn-Sham Equation for Deformed Crystals [Mīkstie vāki]

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Mathematicians E (Princeton U.) and Lu (New York U.) study the solution to the Kohn-Sham equation in the density functional theory of the quantum many-body problem in the context of the electronic structure of the smoothly deformed macroscopic crystals. With an eye on the classical Cauchy-Born rule for crystal lattices, they establish an analog for the electronic structure of the deformed crystal under specific conditions. These conditions are the band structure of the undeformed crystal has a gap, so that the crystal is an insulator; the charge density waves are stable; and the macroscopic dielectric tensor is positive definite. They rigorously derive the equation governing the piezoelectric effect of a material, and along the way establish a number of fundamental properties of the Kohn-Sham map. They do not provide an index. Annotation ©2013 Book News, Inc., Portland, OR (booknews.com)
Chapter 1 Introduction
1(6)
Chapter 2 Perfect crystal
7(4)
Chapter 3 Stability condition
11(4)
Chapter 4 Homogeneously deformed crystal
15(2)
Chapter 5 Deformed crystal and the extended Cauchy-Born rule
17(6)
Chapter 6 The linearized Kohn-Sham operator
23(20)
1 From density to potential: Uniform estimates of the SV operator
24(19)
Chapter 7 Proof of the results for the homogeneously deformed crystal
43(4)
Chapter 8 Exponential decay of the resolvent
47(4)
Chapter 9 Asymptotic analysis of the Kohn-Sham equation
51(24)
Chapter 10 Higher order approximate solution to the Kohn-Sham equation
75(14)
Chapter 11 Proofs of Lemmas 5.3 and 5.4
89(4)
Appendix A Proofs of Lemmas 9.3 and 9.9 93(3)
Acknowledgement 96(1)
Bibliography 97