Planewaves, Pseudopotentials, And the Lapw Method

by Singh, David J.; Nordstrom, Lars

• ISBN13: 9780387287805
• ISBN10: 0387287809
• Edition: 2nd
• Format: Hardcover
• Copyright: 2006-01-01
• Publisher: Springer Verlag

Summary

"Planewaves, Pseudopotentials, and the LAPW Method, 2nd Edition, provides a comprehensive description of the LAPW (Linearized Augmented Plane Wave) method and its relationships with other first principles approaches for materials. The book is essential reading for practitioners of the method and for developers of electronic structure methods."--BOOK JACKET.

Table of Contents

Dedication	v
List of Figures	ix
Preface	xi
1. INTRODUCTION	1	(4)
2. DENSITY FUNCTIONAL THEORY AND METHODS	5	(18)
2.1 Density Functional Theory	6	(4)
2.2 Solution of the Single Particle Kohn-Sham Equations	10	(3)
2.3 Self-Consistency in Density Functional Calculations	13	(3)
2.4 Spin-Polarized Systems	16	(2)
2.5 Non-Collinear Magnetism	18	(2)
2.6 The LDA+U Method	20	(3)
3. PLANEWAVE PSEUDOPOl'ENTIAL METHODS	23	(20)
3.1 Why Planewaves	24	(2)
3.2 Pseudopotentials	26	(10)
3.3 Introduction to the Car-Parrinello Method	36	(7)
4. INTRODUCTION TO THE LAPW METHOD	43	(10)
4.1 The Augmented Planewave Method	43	(3)
4.2 The LAPW Basis and its Properties	46	(3)
4.3 Role of the Linearization Energies	49	(4)
5. NITTY-GRITTIES	53	(54)
5.1 Representations of the Charge Density and Potential	53	(4)
5.2 Solution of Poisson's Equation	57	(3)
5.3 The Exchange Correlation Potential	60	(2)
5.4 Synthesis of the LAPW Basis Functions	62	(5)
5.5 Synthesis of the Hamiltonian and Overlap Matrices	67	(6)
5.6 Brillouin Zone Integration and the Fermi Energy	73	(5)
5.7 Computation of the Valence Charge Density	78	(3)
5.8 Core State Relaxation and Atomic Charge Densities	81	(2)
5.9 Multiple Windows and Local Orbital Extensions	83	(5)
5.10 The APW+LO Basis Set	88	(2)
5.11 Charge Density Mixing for Self-Consistency	90	(2)
5.12 Fixed Spin Moment Calculations	92	(2)
5.13 The Total Energy	94	(1)
5.14 Atomic Forces	95	(4)
5.15 Density Functional Perturbation Theory and Linear Response	99	(3)
5.16 Second Variational Treatment of Spin-Orbit Effects	102	(3)
5.17 Spin-Orbit with p½ Local Orbitals	105	(1)
5.18 Iterative Diagonalization	106	(1)
6. CAR-PARRINELLO AND THE LAPW METHOD	107	(16)
6.1 Preliminaries	107	(2)
6.2 The Transformation of Goedecker and Maschke	109	(4)
6.3 The Transformation of Singh et al.	113	(8)
6.4 Status and Outlook	121	(2)
References	123	(10)
Index	133