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Reciprocal Space Integration and Special-Point Techniques

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Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials

Part of the book series: Lecture Notes in Chemistry ((LNC,volume 67))

Summary

We describe the special-point technique to integrate a periodic function over the BZ. The method of Monkhorst and Pack for special-point generation is explained and an example of its application to the fcc lattice is discussed. Several convergence tests performed with the PWSCF code are presented. The problem of sampling the Fermi surface in metallic systems is briefly discussed.

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References

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Author information

Authors and Affiliations

  1. Institut Romand de Recherche Numérique en Physique des Matériaux (IRRMA), IN-Ecublens, 1015, Lausanne, Switzerland

    Andrea Dal Corso

Authors
  1. Andrea Dal Corso
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Editor information

Editors and Affiliations

  1. Department of Inorganic, Physical and Materials Chemistry, University of Torino, Via Giuria 5, I-10125, Torino, Italy

    Cesare Pisani

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© 1996 Springer-Verlag Berlin Heidelberg

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Dal Corso, A. (1996). Reciprocal Space Integration and Special-Point Techniques. In: Pisani, C. (eds) Quantum-Mechanical Ab-initio Calculation of the Properties of Crystalline Materials. Lecture Notes in Chemistry, vol 67. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-61478-1_4

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  • DOI: https://doi.org/10.1007/978-3-642-61478-1_4

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-61645-0

  • Online ISBN: 978-3-642-61478-1

  • eBook Packages: Springer Book Archive

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