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The SCC-DFTB method and its application to biological systems

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Abstract

The Self-consistent charge density functional tight-binding (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy expression. Here, we review in detail the application of SCC-DFTB to biological systems and several extensions of the original formalism. The biological systems discussed turn out to be a challenge for DFT due to the occurrence of weak binding forces and charge transfer problems, both of which are not properly described by recent DFT-GGA functionals. Possible solutions and alternative strategies are presented and the role of SCC-DFTB in a general quantum chemical approach to biological systems is discussed

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Authors and Affiliations

  1. Deptartment of Theoretical Physics, University of Paderborn, D-33098, Paderborn, Germany

    M. Elstner

  2. Deptartment of Molecular Biophysics, German Cancer Research Center, D-69115, Heidelberg, Germany

    M. Elstner

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  1. M. Elstner
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Elstner, M. The SCC-DFTB method and its application to biological systems. Theor Chem Acc 116, 316–325 (2006). https://doi.org/10.1007/s00214-005-0066-0

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