Planewaves, Pseudopotentials, and the LAPW Method (eBook)

Lars Nordstrom, David J. Singh (Autoren)

eBook Download: PDF

2006 | 2nd ed. 2006
XIII, 134 Seiten
Springer US (Verlag)
978-0-387-29684-5 (ISBN)

Infos

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.

Inhalt

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

Produkt-Details

• Erscheint lt. Verlag: 12.10.2006
• Zusatzinfo: XIII, 134 p.
• Verlagsort: New York
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Chemie ► Analytische Chemie
• Themenwelt: Naturwissenschaften ► Chemie ► Anorganische Chemie
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
• Themenwelt: Technik ► Elektrotechnik / Energietechnik
• Themenwelt: Technik ► Maschinenbau
• Schlagworte: Condensed Matter • KAP_D019 • magnetism • Materials • Metal • Simulation
• ISBN-10: 0-387-29684-0 / 0387296840
• ISBN-13: 978-0-387-29684-5 / 9780387296845