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

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...

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Bibliographic Details
Main Authors: Wills, John M. (Author, http://id.loc.gov/vocabulary/relators/aut), Alouani, Mebarek. (http://id.loc.gov/vocabulary/relators/aut), Andersson, Per. (http://id.loc.gov/vocabulary/relators/aut), Delin, Anna. (http://id.loc.gov/vocabulary/relators/aut), Eriksson, Olle. (http://id.loc.gov/vocabulary/relators/aut), Grechnyev, Oleksiy. (http://id.loc.gov/vocabulary/relators/aut)
Corporate Author: SpringerLink (Online service)
Format: Electronic eBook
Language:English
Published: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2010.
Edition:1st ed. 2010.
Series:Springer Series in Solid-State Sciences, 167
Subjects:
Condensed matter.
Physics.
Condensed Matter Physics.
Mathematical Methods in Physics.
Online Access:https://doi.org/10.1007/978-3-642-15144-6
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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.

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