Nordstrom Planewaves, Pseudopotentials, and the LAPW Method

2. Auflage 2006
ISBN: 978-0-387-29684-5
Verlag: Springer-Verlag
Format: PDF
Kopierschutz: Adobe DRM (»Systemvoraussetzungen)

E-Book, Englisch, 134 Seiten

The first edition of this book, published in 1994, provided an exposition of the LAPW method and its relationship with other electronic structure approaches, especially Car-Parrinello based planewave methods. Since publication of that book, the LAPW method has been transformed from a specialized method used mostly by researchers running their own home made versions, to a popular, widely used method, where most users run standard codes to investigate ma terials of interest to them. This is an exciting development because it opens the door to widespread use of first principles calculations in diverse areas of condensed matter physics and materials science. The positive impact of this on scientific progress is already becoming clear. Also as a result of this trend, the great majority of researchers using the LAPW method are no longer directly in volved in the development of LAPW codes. Nonetheless, it remains important to understand how the LAPW method works, what its limitations are, and how its parameters determine the quahty and efficiency of calculations. The scientist with an understanding of how the method works has a clear advantage. This edition is an updated and expanded treatment of the LAPW method, including descriptions of key developments in the LAPW method since 1994, such as p 1/2 local orbitals, the APW-i-LO method, LDA+U calculations and non-collinear magnetism, as well as much of the material from the first edition.

Autoren/Hrsg.

Nordstrom, Lars

Inhaltsverzeichnis

1;Contents;6
2;Preface;10
3;Chapter 1 INTRODUCTION;13
4;Chapter 2 DENSITY FUNCTIONAL THEORY AND METHODS;16
4.1;2.1 Density Functional Theory;17
4.2;2.2 Solution of the Single Particle Kohn-Sham Equations;21
4.3;2.3 Self-Consistency in Density Functional Calculations;24
4.4;2.4 Spin-Polarized Systems;27
4.5;2.5 Non-Collinear Magnetism;29
4.6;2.6 The LDA+U IVIethod;31
5;Chapter 3 PLANEWAVE PSEUDOPOTENTIAL METHODS;33
5.1;3.1 Why Planewaves;34
5.2;3.2 Pseudopotentials The Phillips- Kleinman Construction;36
5.3;3.3 Introduction to the Car-Parrinello Method Overview;46
6;Chapter 4 INTRODUCTION TO THE LAPW METHOD;52
6.1;4.1 The Augmented Planewave Method;52
6.2;4.2 The LAPW Basis and its Properties;55
6.3;4.3 Role of the Linearization Energies;58
7;Chapter 5 NITTY- GRITTIES;62
7.1;5.1 Representations of the Charge Density and Potential;62
7.2;5.2 Solution of Poisson's Equation;66
7.3;5.3 The Exchange Correlation Potential;69
7.4;5.4 Synthesis of the LAPW Basis Functions;71
7.5;5.5 Synthesis of the Hamiltonian and Overlap Matrices;76
7.6;5.6 Brillouin Zone Integration and the Fermi Energy;82
7.7;5.7 Computation of the Valence Charge Density;87
7.8;5.8 Core State Relaxation and Atomic Charge Densities;90
7.9;5.9 Multiple Windows and Local Orbital Extensions;92
7.10;5.10 The APW+ LO Basis Set;97
7.11;5.11 Charge Density Mixing for Self-Consistency;99
7.12;5.12 Fixed Spin Moment Calculations;101
7.13;5.13 The Total Energy;103
7.14;5.14 Atomic Forces;104
7.15;5.15 Density Functional Perturbation Theory and Linear Response;108
7.16;5.16 Second Variational Treatment of Spin- Orbit Effects;111
7.17;5.17 Spin- Orbit witli pi/ 2 Local Orbitals;114
7.18;5.18 Iterative Diagonalization;115
8;Chapter 6 CAR- PARRINELLO AND THE LAPW METHOD;116
8.1;6.1 Preliminaries;116
8.2;6.2 The Transformation of Goedecker and Maschke;118
8.3;6.3 The Transformation of Singh et al;122
8.4;6.4 Status and Outlook;130
9;References;132
10;Index;141