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Augmented Spherical Wave Method: A Comprehensive Treatment [Kietas viršelis]

  • Formatas: Hardback, 332 pages, aukštis x plotis x storis: 234x156x19 mm, weight: 642 g, black & white illustrations
  • Serija: Lecture Notes in Physics v. 719
  • Išleidimo metai: 10-Jul-2007
  • Leidėjas: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • ISBN-10: 354071006X
  • ISBN-13: 9783540710066
Kitos knygos pagal šią temą:
Augmented Spherical Wave Method: A Comprehensive TreatmentDidesnis paveikslėlis
  • Formatas: Hardback, 332 pages, aukštis x plotis x storis: 234x156x19 mm, weight: 642 g, black & white illustrations
  • Serija: Lecture Notes in Physics v. 719
  • Išleidimo metai: 10-Jul-2007
  • Leidėjas: Springer-Verlag Berlin and Heidelberg GmbH & Co. K
  • ISBN-10: 354071006X
  • ISBN-13: 9783540710066
Kitos knygos pagal šią temą:
Pastovi nuoroda: https://www.kriso.lt/db/9783540710066.html
The Augmented Spherical Wave (ASW) method is one of the most powerful approaches for handling the requirements of finite basis sets in DFT calculations. While it is particularly suited for the calculation of the electronic, magnetic, and optical properties of solid-state materials, recent developments allow application, in addition, to the elastic properties and phonon spectra. The book addresses all those who want to learn about methods for electronic structure calculations and the ASW method, in particular.

The Augmented Spherical Wave (ASW) method is one of the powerful approaches to handle the requirement of finite basis sets in DFT calculations. It is particularly suited for the calculation of elastic properties and phonon spectra of solid-state materials. This book addresses all those who want to learn about methods for electronic structure calculations and the ASW method in particular.

Recenzijos

From the reviews: "The choice of the basis functions is crucial to the success of this general approach and many variants, usually involving a number of simplifying assumptions, have been investigated, including ... the augmented spherical wave (ASW) method. Eyert's book is a detailed and comprehensive description of the last of these ... . of interest to those already familiar with the theoretical techniques of modern condensed matter physics. ... those wishing to embark on computations using the ASW method it will no doubt be an invaluable resource." (C. M. Linton, Contemporary Physics, Vol. 50 (4), July-August, 2009)

1 Introduction 1
1.1 Overview
1
1.2 A Note on Units
2
References
3
2 The Standard ASW Method 5
2.1 Setup of Basis Functions
5
2.2 The Secular Matrix
16
2.3 Electron Density
24
2.4 The Effective Potential
30
2.5 Total Energy
35
References
42
3 Envelope Functions and Structure Constants 47
3.1 Envelope Functions: Basic Properties
47
3.2 Envelope Functions: Derivatives and Wronskians
54
3.3 Integrals Involving Envelope Functions
61
3.4 Integral Representation of Hankel Functions
72
3.5 Bloch Sums of Envelope Functions
76
3.6 Expansion Theorems
86
3.7 Structure Constants
90
3.8 Overlap Integrals of Envelope Functions
95
3.9 Pseudo Functions
108
3.10 Overlap Integrals of Pseudo Functions
110
3.11 Fourier Transform of Pseudo Functions
111
References
115
4 The Plane-Wave Based Full-Potential ASW Method 117
4.1 Additive Augmentation
118
4.2 The Secular Matrix
124
4.3 Electron Density
136
4.4 The Effective Potential
142
4.5 Total Energy
153
4.6 Optical Properties
160
References
172
A Details of the Standard ASW Method 175
A.1 Integrals over Augmented Functions
175
A.2 Moments of the Partial Densities of States
179
A.3 Determination of the Fermi Energy
182
A.4 Moment Analysis of the Partial Densities of States
186
A.5 Intraatomic Radial Mesh
188
A.6 Solving Poisson's Equation Inside the Atomic Spheres
190
A.7 Gradients of the Intraatomic Electron Density
194
References
197
B Details of the Envelope Functions 199
B.1 Calculation of Spherical Bessel Functions
199
B.2 Properties and Calculation of Cubic Harmonics
201
B.3 Angular Derivatives of Cubic Harmonics
207
B.4 Summations in Real and Reciprocal Lattice
215
B.5 Calculation of the Ewald Integral
219
B.6 Calculation of the Complementary Ewald Integral
228
B.7 Calculation of D(3)Lkappa and K(3)Lkappa
233
B.8 Cutoff Radii for the Ewald Method
238
B.9 Integrals over Augmented Pseudo Functions
242
B.10 Matrix Representation of Rotations
243
References
246
C Details of the Plane-Wave Based Full-Potential ASW Method 247
C.1 Practical Aspects of the Fourier Transform
247
C.2 Calculation of the Auxiliary Density
248
C.3 Fourier Transform of the Auxiliary Density
249
C.4 Alternative Auxiliary Density
250
C.5 The Initial Electron Density
251
References
256
D Brillouin-Zone Integration 257
D.1 Basic Notions
257
D.2 Special Points
263
D.3 Simple-Sampling Method
264
D.4 High-Precision Sampling Method
266
D.5 Linear Tetrahedron Method
270
D.6 Higher-Order Corrections
303
References
304
Further Reading 307
Index 315