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DFT ×TB − a unified quantum-mechanical hybrid method

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Abstract

A unified quantum mechanical hybrid method on the basis of density functional theory (DFT) is presented. The method is based on an LCAO-Kohn-Sham ansatz. While a part is treated with standard DFT, for the remaining system non-orthogonal tight-binding (TB) approximations are made for potential and basis functions. This means that it is possible to have covalent bonds in between the DFT and TB parts. The charge fluctuation within the system is controlled by the self-consistent charge technique. Theory, implementation, and first example molecules are presented in this article, and further development is discussed.

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Authors and Affiliations

  1. Departamento de Química-ICEx, Universidade Federal de Minas Gerais, 31270-901, Belo Horizonte, Brazil

    Hélio A. Duarte

  2. Institut für Physikalische Chemie und Elektrochemie, TU Dresden, D-01062, Dresden, Germany

    Thomas Heine & Gotthard Seifert

Authors
  1. Hélio A. Duarte
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  2. Thomas Heine
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  3. Gotthard Seifert
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Corresponding author

Correspondence to Thomas Heine.

Additional information

Dedicated to Professor Karl Jug on the occasion of his 65th birthday.

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Duarte, H., Heine, T. & Seifert, G. DFT ×TB − a unified quantum-mechanical hybrid method. Theor Chem Acc 114, 68–75 (2005). https://doi.org/10.1007/s00214-005-0645-0

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  • DOI: https://doi.org/10.1007/s00214-005-0645-0

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