Full-Potential Electronic Structure Method Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory /

• Main Authors: Wills, John M. (Author), Eriksson, Olle (Author), Andersson, Per (Author), Delin, Anna (Author), Grechnyev, Oleksiy (Author), Alouani, Mebarek (Author)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Berlin, Heidelberg : Springer Berlin Heidelberg, 2010.
• Series: Springer Series in Solid-State Sciences, 167
• Subjects: Physics.; Condensed matter.; Condensed Matter Physics.; Mathematical Methods in Physics.

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...

Table of Contents:

• Formalisms
• Introductory Information
• Density Functional Theory and the Kohn–Sham Equation
• Consequences of Infinite Crystals and Symmetries
• 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.