Full-Potential Electronic Structure Method

Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory

  • John M. Wills
  • Olle Eriksson
  • Per Andersson
  • Anna Delin
  • Oleksiy Grechnyev
  • Mebarek Alouani

Part of the Springer Series in Solid-State Sciences book series (SSSOL, volume 167)

Table of contents

  1. Front Matter
    Pages i-xii
  2. Formalisms

    1. Front Matter
      Pages 1-1
    2. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 3-6
    3. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 7-19
    4. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 21-24
    5. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 25-34
    6. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 35-46
    7. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 47-73
    8. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 75-87
    9. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 89-93
    10. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 95-97
  3. Applications

    1. Front Matter
      Pages 99-99
    2. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 101-109
    3. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 111-131
    4. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 133-143
    5. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 145-178
    6. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 179-181
    7. John M. Wills, Mebarek Alouani, Per Andersson, Anna Delin, Olle Eriksson, Oleksiy Grechnyev
      Pages 183-185
  4. Back Matter
    Pages 187-197

About this book

Introduction

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.

Keywords

Chemical bonding Density functional theory Electron correlations Electronic structure theory Optical properties Potential

Authors and affiliations

  • John M. Wills
    • 1
  • Olle Eriksson
    • 2
  • Per Andersson
    • 3
  • Anna Delin
    • 4
  • Oleksiy Grechnyev
    • 5
  • Mebarek Alouani
    • 6
  1. 1.Theoretical DivisionLos Alamos National LaboratoryLos AlamosUSA
  2. 2.Dept. PhysicsUppsala UniversityUppsalaSweden
  3. 3.Swedish Defence Research AgencyFOIStockholmSweden
  4. 4.Dept. Materials Science & EngineeringRoyal Institute of Technology (KTH)StockholmSweden
  5. 5.B.Verkin Institute for Low Temperature, Physics & EngineeringNational Academy of Sciences of UkraineKharkovUkraine
  6. 6.CNRS-UMR 7504, Inst. Physique et Chimie desUniversité StrasbourgStrasbourg CX 2France

Bibliographic information

  • DOI https://doi.org/10.1007/978-3-642-15144-6
  • Copyright Information Springer-Verlag Berlin Heidelberg 2010
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Physics and Astronomy
  • Print ISBN 978-3-642-15143-9
  • Online ISBN 978-3-642-15144-6
  • Series Print ISSN 0171-1873
  • About this book