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Full-Potential Electronic Structure Method pp 47–73Cite as

The Full-Potential Electronic Structure Problem and RSPt

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

Abstract

The full-potential methodology is presented in this chapter, with details of how the non-spherical electron density and potential are expanded in the muffintin regions, as well as the interstitial region. Details in the implementation of the full-potential linear muffin-tin orbitals (FP-LMTO) method are presented, with a general definition of the mathematical functions used and the symmetry aspects of these functions. The difference between a minimal, double and triple basis set is described, and numerical tests of the convergence of these basis functions are presented.

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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). The Full-Potential Electronic Structure Problem and RSPt. 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_6

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  • DOI: https://doi.org/10.1007/978-3-642-15144-6_6

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-15143-9

  • Online ISBN: 978-3-642-15144-6

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