This book covers the theory of electronic structure of materials, with special emphasis on the usage of linear muffin-tin orbitals. Methodological aspects are given in detail as are examples of the method when applied to various materials. Different exchange and correlation functionals are described and how they are implemented within the basis of linear muffin-tin orbitals. Functionals covered are the local spin density approximation, generalised gradient approximation, self-interaction correction and dynamical mean field theory.
Author(s): John M. Wills, Olle Eriksson, Per Andersson, Anna Delin, Oleksiy Grechnyev, Mebarek Alouani (auth.)
Series: Springer Series in Solid-State Sciences 167
Edition: 1
Publisher: Springer-Verlag Berlin Heidelberg
Year: 2010
Language: English
Pages: 200
Tags: Condensed Matter Physics;Mathematical Methods in Physics
Front Matter....Pages i-xii
Front Matter....Pages 1-1
Introductory Information....Pages 3-6
Density Functional Theory and the Kohn–Sham Equation....Pages 7-19
Consequences of Infinite Crystals and Symmetries....Pages 21-24
Introduction to Electronic Structure Theory....Pages 25-34
Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation....Pages 35-46
The Full-Potential Electronic Structure Problem and RSPt....Pages 47-73
Dynamical Mean Field Theory....Pages 75-87
Implementation....Pages 89-93
Obtaining RSPt from the Web....Pages 95-97
Front Matter....Pages 99-99
Total Energy and Forces: Some Numerical Examples....Pages 101-109
Chemical Bonding of Solids....Pages 111-131
Magnetism....Pages 133-143
Excitated State Properties....Pages 145-178
A Database of Electronic Structures....Pages 179-181
Future Developments and Outlook....Pages 183-185
Back Matter....Pages 187-197
