Wills J.M., Eriksson O., Andersson P., Delin A., Alouani M., Grechnyev O. Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory

Springer-Verlag Berlin, 2010, 197 pages

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.

Formalisms
Introductory Information
Density Functional Theory and the Kohn–Sham Equation
Consequences of Infinite Crystals and Symmetries
Introduction to Electronic Structure Theory
Linear Muffin-Tin Orbital Method in the Atomic Sphere Approximation
The Full-Potential Electronic Structure Problem and RSPt
Dynamical Mean Field Theory
Implementation
Obtaining RSPt from the Web

Applications
Total Energy and Forces: Some Numerical Examples
Chemical Bonding of Solids
Magnetism
Excitated State Properties
A Database of Electronic Structures
Future Developments and Outlook