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EBOOK
Author Singh, David J. (David Joseph), 1958-
Title Planewaves, pseudopotentials, and the LAPW method.
Imprint New York, NY : Springer, 2006.
Edition Second edition / David J. Singh, Lars Nordstrom.

LOCATION CALL # STATUS MESSAGE
 OHIOLINK SPRINGER EBOOKS    ONLINE  
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LOCATION CALL # STATUS MESSAGE
 OHIOLINK SPRINGER EBOOKS    ONLINE  
View online
Author Singh, David J. (David Joseph), 1958-
Subject Density functionals.
Pseudopotential method.
Alt Name Nordström, Lars, 1963-
Description 1 online resource (xiii, 134 pages) : illustrations
polychrome rdacc
Edition Second edition / David J. Singh, Lars Nordstrom.
Bibliography Note Includes bibliographical references (pages 123-131) and index.
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.
Note Print version record.
ISBN 9780387296845
0387296840
9780387287805 (hardcover ; alk. paper)
0387287809 (hardcover ; alk. paper)
ISBN/ISSN 10.1007/978-0-387-29684-5
OCLC # 209913692
Additional Format Print version: Singh, David J. (David Joseph), 1958- Planewaves, pseudopotentials, and the LAPW method. 2nd ed. New York, NY : Springer, 2006 0387287809 9780387287805 (DLC) 2005934277 (OCoLC)63163738


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