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Dynamical Mean Field Theory

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Full-Potential Electronic Structure Method

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

Abstract

The basic reasons for why the common approximation to the exchange and correlation energy of density functional theory is inaccurate for certain materials are outlined. A possible fix to this problem, in terms of dynamical mean field theory (DMFT) is described, and details of how it is implemented in the FP-LMTO method are presented. The different choices of correlated orbitals which are to be considered in DMFT are also given. Examples of DMFT calculations are presented using different approximations to the ‘impurity part’ of the DMFT calculations.

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Author information

Authors and Affiliations

  1. Los Alamos National Laboratory, Theoretical Division, PO Box 1663, Los Alamos, NM, 87545, USA

    John M. Wills

  2. Institut Physique et Chimie des Matériaux de Strasbourg (IPCMS), Universit Strasbourg CNRS-UMR 7504, rue du Loess 22, 67034, Strasbourg CX2, France

    Professor Mebarek Alouani

  3. Swedish Defence Research Agency, FOI, Stockholm, Sweden

    Dr. Per Andersson

  4. Deptartment of Materials Science and Engineering, Royal Institute of Technology (KTH), Brinellvägen 23, 100 44, Stockholm, Sweden

    Anna Delin

  5. Department of Physics and Astronomy, Uppsala University, PO Box 516, 75120, Uppsala, Sweden

    Professor Olle Eriksson

  6. National Academy of Sciences of Ukraine, B. Verkin Institute for Low Temperature Physics and Engineering, Lenin Ave. 47, 61103, Kharkov, Ukraine

    Dr. Oleksiy Grechnyev

Authors
  1. John M. Wills
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  2. Professor Mebarek Alouani
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  3. Dr. Per Andersson
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  4. Anna Delin
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  5. Professor Olle Eriksson
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  6. Dr. Oleksiy Grechnyev
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Corresponding author

Correspondence to John M. Wills .

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Wills, J.M., Alouani, M., Andersson, P., Delin, A., Eriksson, O., Grechnyev, O. (2010). Dynamical Mean Field Theory. In: Full-Potential Electronic Structure Method. Springer Series in Solid-State Sciences, vol 167. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-15144-6_7

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  • DOI: https://doi.org/10.1007/978-3-642-15144-6_7

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-15143-9

  • Online ISBN: 978-3-642-15144-6

  • eBook Packages: Physics and AstronomyPhysics and Astronomy (R0)

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