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Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory / Edition 1

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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.

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Editorial Reviews

From the Publisher

From the reviews:

“The book describes the electron structure theory and its applications within the implementation by using the computer code for relativistic spin-polarized tests (RSPt). … the book presents a very interesting attempt to create a powerful electronic database of physical properties … . may be useful to students, post-graduate students, their teachers and researchers working in modern chemistry, physics and material sciences.” (I. A. Parinov, Zentralblatt MATH, Vol. 1217, 2011)

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Product Details

  • ISBN-13: 9783642151439
  • Publisher: Springer Berlin Heidelberg
  • Publication date: 12/28/2010
  • Series: Springer Series in Solid-State Sciences , #167
  • Edition description: 2010
  • Edition number: 1
  • Pages: 200
  • Product dimensions: 6.30 (w) x 9.20 (h) x 0.80 (d)

Meet the Author

John Wills is a Technical Staff Member in the Theoretical Division at Los Alamos National Laboratory, current serving as Group Leader of the Physics and Chemistry of Materials Group. He has worked on electronic structure theory and application for the past 27 years, and is an author on 170 publications in this area, 61 of which are on the electronic structure of f-electron elements and compounds.
Olle Eriksson has been active in the theory of electronic structure of materials for 25 years, and has published some 400 articles in this field. He is currently chair professor at the Department of Physics and Materials Science, Uppsala University.
Per Andersson is currently Senior Scientist at the Swedish Defence Research Agency and has been active in the field for 15 years.
Anna Delin has been active in the theory of electronic structure of materials for 15 years, and has published some 100 articles in this field. She is currently associate professor at the Department of Physics and Materials Science, Uppsala University.
Oleksiy Grechnyev is has been active in the theory of electronic structure of materials and magnetism for 10 years, and has published 16 articles in this field (using name spelling A. Grechnev). He has graduated from Kharkiv National University (Ukraine) and obtained a PhD degree in Uppsala University (Sweden). He is currently researcher at Department of Theoretical Physics, B. Verkin Institute for Low Temperature Physics and Engineering (Kharkov, Ukraine).
Mebarek Alouani has been working on theory of electronic structure and spectroscopy for 26 years, and has published more than 100 articles and books in this field. He is currently full professor at the Institute of Physics and Chemistry of Materials of Strasbourg (IPCMS) of the University of Strasbourg, France.

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Table of Contents

Introduction to electronic structure theory.- Density functional theory and the Kohn-Sham equation.- Symmetry aspects of the crystal wavefunction.- The RSPt method.- Obtaining and using the FP-LMTO method from the RSPt web-page.- Applications and examples.- Future and outlook.

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