eBook ISBN: | 978-0-8218-9466-8 |
Product Code: | MEMO/221/1040.E |
List Price: | $69.00 |
MAA Member Price: | $62.10 |
AMS Member Price: | $41.40 |
eBook ISBN: | 978-0-8218-9466-8 |
Product Code: | MEMO/221/1040.E |
List Price: | $69.00 |
MAA Member Price: | $62.10 |
AMS Member Price: | $41.40 |
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Book DetailsMemoirs of the American Mathematical SocietyVolume: 221; 2013; 97 ppMSC: Primary 74; Secondary 35
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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Table of Contents
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Chapters
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1. Introduction
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2. Perfect crystal
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3. Stability condition
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4. Homogeneously deformed crystal
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5. Deformed crystal and the extended Cauchy-Born rule
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6. The linearized Kohn-Sham operator
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7. Proof of the results for the homogeneously deformed crystal
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8. Exponential decay of the resolvent
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9. Asymptotic analysis of the Kohn-Sham equation
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10. Higher order approximate solution to the Kohn-Sham equation
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11. Proofs of Lemmas and
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A. Proofs of Lemmas and
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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.
-
Chapters
-
1. Introduction
-
2. Perfect crystal
-
3. Stability condition
-
4. Homogeneously deformed crystal
-
5. Deformed crystal and the extended Cauchy-Born rule
-
6. The linearized Kohn-Sham operator
-
7. Proof of the results for the homogeneously deformed crystal
-
8. Exponential decay of the resolvent
-
9. Asymptotic analysis of the Kohn-Sham equation
-
10. Higher order approximate solution to the Kohn-Sham equation
-
11. Proofs of Lemmas and
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A. Proofs of Lemmas and