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Book Cover
E-book
Author Singh, David J. (David Joseph), 1958-

Title Planewaves, pseudopotentials, and the LAPW method
Edition 2nd ed. / David J. Singh, Lars Nordström
Published New York, NY : Springer, ©2006

Copies

Description 1 online resource (xiii, 134 pages) : illustrations
Contents Cover -- Contents -- Dedication -- List of Figures -- Preface -- 1. INTRODUCTION -- 2. DENSITY FUNCTIONAL THEORY AND METHODS -- 2.1 Density Functional Theory -- 2.2 Solution of the Single Particle Kohn-Sham Equations -- 2.3 Self-Consistency in Density Functional Calculations -- 2.4 Spin-Polarized Systems -- 2.5 Non-Collinear Magnetism -- 2.6 The LDA+U Method -- 3. PLANEWAVE PSEUDOPOTENTIAL METHODS -- 3.1 Why Planewaves -- 3.2 Pseudopotentials -- 3.3 Introduction to the Car-Parrinello Method -- 4. INTRODUCTION TO THE LAPW METHOD -- 4.1 The Augmented Planewave Method -- 4.2 The LAPW Basis and its Properties -- 4.3 Role of the Linearization Energies -- 5. NITTY-GRITTIES -- 5.1 Representations of the Charge Density and Potential -- 5.2 Solution of Poisson's Equation -- 5.3 The Exchange Correlation Potential -- 5.4 Synthesis of the LAPW Basis Functions -- 5.5 Synthesis of the Hamiltonian and Overlap Matrices -- 5.6 Brillouin Zone Integration and the Fermi Energy -- 5.7 Computation of the Valence Charge Density -- 5.8 Core State Relaxation and Atomic Charge Densities -- 5.9 Multiple Windows and Local Orbital Extensions -- 5.10 TheAPW+LO Basis Set -- 5.11 Charge Density Mixing for Self-Consistency -- 5.12 Fixed Spin Moment Calculations -- 5.13 The Total Energy -- 5.14 Atomic Forces -- 5.15 Density Functional Perturbation Theory and Linear Response -- 5.16 Second Variational Treatment of Spin-Orbit Effects -- 5.17 Spin-orbit with P[sub(1/2)] Local Orbitals -- 5.18 Iterative Diagonalization -- 6. CAR-PARRINELLO AND THE LAPW METHOD -- 6.1 Preliminaries -- 6.2 The Transformation of Goedecker and Maschke -- 6.3 The Transformation of Singh et al -- 6.4 Status and Outlook -- References -- Index -- Last Page
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."--Jacket
Analysis chemie
chemistry
materialen
materials
metalen
metals
optische instrumenten
optical instruments
vaste stoffen
solids
fysica
physics
materiaalkunde
materials science
optica
optics
Chemistry (General)
Chemie (algemeen)
Bibliography Includes bibliographical references (pages 123-131) and index
Notes English
Print version record
In Springer e-books
Subject Density functionals.
Pseudopotential method.
SCIENCE -- Chemistry -- Physical & Theoretical.
Pseudopotential method.
Density functionals.
Chimie.
Science des matériaux.
Density functionals.
Pseudopotential method.
Form Electronic book
Author Nordström, Lars, 1963-
ISBN 9780387296845
0387296840
6610634351
9786610634354
1280634359
9781280634352