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On the calculation of forces and total energy changes via the quantum mechanical stress field

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Zeitschrift für Physik B Condensed Matter

Abstract

Many-electron systems are within density functional theory described in terms of an appropriately defined local stress tensor. The differential equation for its exchange and correlation part is solved also for the case of density gradient dependent exchange and correlation energy. Formulae are given (i) for the direct calculation of the global stress tensor of a homogeneously strained crystal via surface integrals of the local stress tensor along intercell boundaries, and (ii) similarly for the energy change of inhomogeneously strained crystals.

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Author notes

  1. P. Ziesche

    Present address: Sektion Physik, Technische Universität Dresden, Mommsenstrasse 13, DDR-8027, Dresden, German Democratic Republic

  2. Yu. A. Uspenskii

    Present address: P.N. Lebedev Physical Institute of the Academy of Sciences, Moscow, USSR

Authors and Affiliations

  1. Max-Planck-Institut für Festkörperforschung, Stuttgart, Federal Republic of Germany

    Yu. A. Uspenskii

  2. International Centre for Theoretical Physics, Trieste, Italy

    P. Ziesche

  3. Sektion Physik, Technische Universität Dresden, Mommsenstrasse 13, DDR-8027, Dresden, German Democratic Republic

    J. Gräfenstein

Authors
  1. Yu. A. Uspenskii
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  2. P. Ziesche
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  3. J. Gräfenstein
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Uspenskii, Y.A., Ziesche, P. & Gräfenstein, J. On the calculation of forces and total energy changes via the quantum mechanical stress field. Z. Physik B - Condensed Matter 76, 193–198 (1989). https://doi.org/10.1007/BF01312684

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  • DOI: https://doi.org/10.1007/BF01312684

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