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Total Energy and Forces: Some Numerical Examples

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Full-Potential Electronic Structure Method

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

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Abstract

Numerical examples of calculations of total energy, equation of state and Hellman-Feynman forces are given. The calculation of first principles phonons is also exemplified with fcc Al and bcc U. A comparison between a few selected exchange and correlation functionals is also made for the calculation of the equation of state.

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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). Total Energy and Forces: Some Numerical Examples. 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_10

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  • DOI: https://doi.org/10.1007/978-3-642-15144-6_10

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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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